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tert-butyl 2-isobutylpiperazine-1-carboxylate
tert-butyl 2-isobutylpiperazine-1-carboxylate ID: AN-14200
CAS:859518-31-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1C(CC(C)C)CNCC1)C(C)(C)C	45073240
FORMULA: C13H26N2O2
MASS: 242.3577
EXACT MASS: 242.1994281
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    3.6055     3.6055     2.0000     0.0000 
   C   5    2.6457     2.0000     1.0000     1.7320     0.0000 
   C   6    3.0000     1.7321     1.7321     2.6458     1.0001     0.0000 
   C   7    3.4641     3.0000     1.7320     1.0000     1.0000     1.7321 
   C   8    4.0000     2.6458     2.6458     3.0000     1.7321     1.0000 
   C   9    2.0000     2.6457     1.0000     1.7320     1.7320     2.6458 
   C  10    3.0000     3.4641     1.7320     1.0000     2.0000     3.0000 
   C  11    1.0000     1.0000     1.0000     3.0000     1.7320     2.0000 
   C  12    4.5826     3.0000     3.4641     4.0000     2.6458     1.7320 
   C  13    4.5826     3.4641     3.0000     2.6458     2.0000     1.7320 
   C  14    1.0000     2.0000     2.6457     4.5826     3.4641     3.6056 
   C  15    2.0000     2.6457     3.6055     5.5678     4.3589     4.3589 
   C  16    1.4142     2.9093     3.1196     4.8715     4.0576     4.3814 
   C  17    1.4142     1.2393     2.5036     4.5020     3.0880     2.9671 
   H  18    2.0790     1.1500     0.9341     2.5045     0.8500     0.9341 
   H  19    3.1671     1.6279     2.1829     3.2657     1.5968     0.6199 
   H  20    2.4267     1.1267     1.4155     2.8113     1.0812     0.6200 
   H  21    4.0761     3.5889     2.3451     1.0813     1.5967     2.1829 
   H  22    3.7220     2.9561     2.0295     1.5968     1.0812     1.4155 
   H  23    3.7289     2.2146     2.6009     3.3533     1.8397     0.8743 
   H  24    1.4332     2.4059     1.0813     2.3451     2.0295     2.8114 
   H  25    2.1944     3.1512     1.5968     2.0295     2.3451     3.2657 
   H  26    2.9561     3.7220     2.0295     1.5968     2.5068     3.4977 
   H  27    3.5889     4.0761     2.3451     1.0813     2.5068     3.4978 
   H  28    4.2100     4.2100     2.6200     0.6200     2.2901     3.1408 
   H  29    4.1339     3.1995     2.4825     2.0403     1.4956     1.5200 
   H  30    5.0675     3.5505     3.8121     4.0478     2.9083     2.1114 
   H  31    5.0104     3.3533     4.0130     4.6200     3.2380     2.2900 
   H  32    4.1339     2.4825     3.1995     4.0477     2.5121     1.5200 
   H  33    5.0104     4.0131     3.3533     2.6009     2.3716     2.2901 
   H  34    5.0675     3.8121     3.5505     3.2567     2.5559     2.1114 
   H  35    1.0698     0.8248     1.8848     3.8823     2.4900     2.4675 
   H  36    1.9038     1.0063     2.6112     4.5627     3.0021     2.6845 
   H  37    1.9038     3.1762     3.6354     5.4494     4.5352     4.7624 
   H  38    1.9038     3.4980     3.5256     5.1410     4.4984     4.9033 
   H  39    1.0698     2.7583     2.6488     4.3054     3.6233     4.0596 
   H  40    2.0939     2.2883     3.5086     5.5055     4.1517     4.0203 
   H  41    2.6200     3.1407     4.2100     6.1810     4.9340     4.8708 
   H  42    2.0939     3.0874     3.8024     5.6972     4.6402     4.7546 
   H  43    1.9038     1.7777     3.1229     5.1218     3.6933     3.5055 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.0000     3.4641     0.0000 
   C  10    1.7320     3.6055     1.0000     0.0000 
   C  11    2.6457     3.0000     1.7320     2.6457     0.0000 
   C  12    3.0000     1.0000     4.3589     4.5826     3.6055     0.0000 
   C  13    1.7321     1.0000     3.6055     3.4641     3.6056     1.7320 
   C  14    4.3589     4.5826     3.0000     4.0000     1.7320     5.0000 
   C  15    5.2915     5.2915     4.0000     5.0000     2.6457     5.5677 
   C  16    4.8439     5.3785     3.1623     4.1231     2.3942     5.8873 
   C  17    4.0664     3.8822     3.1623     4.1231     1.5060     4.1641 
   H  18    1.8500     1.9294     1.9293     2.5342     1.0828     2.6216 
   H  19    2.3451     1.0812     3.1512     3.5888     2.1944     1.4155 
   H  20    2.0295     1.5968     2.4059     2.9560     1.4332     2.1829 
   H  21    0.6200     2.1943     2.5068     2.0295     3.2657     3.1671 
   H  22    0.6200     1.4332     2.5068     2.3451     2.8113     2.4267 
   H  23    2.3716     0.6200     3.5191     3.8242     2.7431     0.8743 
   H  24    2.5068     3.7221     0.6200     1.5967     1.4156     4.5430 
   H  25    2.5068     4.0761     0.6200     1.0812     2.1829     4.9779 
   H  26    2.3451     4.1713     1.0812     0.6200     2.8113     5.1331 
   H  27    2.0295     4.0024     1.5967     0.6200     3.2657     4.9969 
   H  28    1.4158     3.3533     2.2901     1.4158     3.6200     4.3433 
   H  29    1.1121     1.1766     3.0148     2.8441     3.1879     2.1114 
   H  30    3.0634     1.1766     4.6402     4.7390     4.0750     0.6200 
   H  31    3.6200     1.6199     4.9339     5.1927     4.0601     0.6200 
   H  32    3.0634     1.1766     4.1517     4.5067     3.1879     0.6200 
   H  33    1.8397     1.6200     3.8242     3.5191     4.0601     2.2901 
   H  34    2.3521     1.1766     4.2047     4.0841     4.0751     1.5200 
   H  35    3.4584     3.4258     2.5815     3.5248     0.8901     3.8241 
   H  36    4.0016     3.5215     3.4095     4.3156     1.6788     3.6871 
   H  37    5.3673     5.7474     3.7556     4.7270     2.8242     6.1761 
   H  38    5.2188     5.9032     3.4095     4.3156     2.9035     6.4540 
   H  39    4.3461     5.0589     2.5815     3.5248     2.0631     5.6519 
   H  40    5.1222     4.9080     4.0478     5.0383     2.5121     5.1005 
   H  41    5.8808     5.7745     4.6200     5.6200     3.2380     5.9770 
   H  42    5.5256     5.7166     4.0478     5.0383     2.9083     6.0625 
   H  43    4.6776     4.3791     3.7556     4.7270     2.1242     4.5633 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2915     0.0000 
   C  15    6.0828     1.0000     0.0000 
   C  16    5.9940     1.0000     1.4142     0.0000 
   C  17    4.6981     1.0000     1.4142     2.0000     0.0000 
   H  18    2.5343     2.7609     3.5948     3.4765     2.2712     0.0000 
   H  19    2.0295     3.6167     4.2580     4.4804     2.8438     1.2708 
   H  20    2.3451     2.9898     3.7402     3.7865     2.3537     0.4839 
   H  21    1.6278     4.9779     5.9114     5.4468     4.6788     2.4418 
   H  22    1.1267     4.5429     5.4242     5.1306     4.1174     1.8462 
   H  23    1.6200     4.2029     4.8399     5.0589     3.4258     1.7473 
   H  24    4.0024     2.4267     3.4240     2.5426     2.7043     1.9624 
   H  25    4.1713     3.1671     4.1528     3.1320     3.5003     2.5308 
   H  26    4.0761     3.9399     4.9303     3.9117     4.2124     2.9195 
   H  27    3.7221     4.5875     5.5866     4.6498     4.7402     3.1140 
   H  28    2.8292     5.1927     6.1810     5.4494     5.1218     3.0937 
   H  29    0.6200     4.9080     5.7523     5.5477     4.4046     2.1585 
   H  30    1.5200     5.5456     6.1504     6.4057     4.7406     3.0403 
   H  31    2.2900     5.3370     5.8193     6.2624     4.4441     3.1353 
   H  32    2.1114     4.4738     4.9941     5.3903     3.6021     2.2957 
   H  33    0.6200     5.7745     6.6018     6.4244     5.2360     3.0168 
   H  34    0.6200     5.7166     6.4560     6.4690     5.0509     2.9925 
   H  35    4.1828     1.1766     1.9038     2.0939     0.6200     1.6961 
   H  36    4.4046     1.6200     1.9038     2.6200     0.6200     2.1529 
   H  37    6.4244     1.1766     1.0698     0.6200     2.0939     3.8906 
   H  38    6.4690     1.6200     1.9038     0.6200     2.6200     3.9823 
   H  39    5.5993     1.1766     1.9038     0.6200     2.0939     3.1312 
   H  40    5.7523     1.1766     0.6200     1.9038     1.0698     3.3405 
   H  41    6.6018     1.6200     0.6200     1.9038     1.9038     4.1488 
   H  42    6.4560     1.1766     0.6200     1.0698     1.9038     3.9312 
   H  43    5.2360     1.1766     1.0698     2.0939     0.6200     2.8651 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.7656     2.5702     0.0000 
   H  22    1.9784     1.8727     0.7971     0.0000 
   H  23    0.5869     1.3135     2.6762     1.8828     0.0000 
   H  24    3.2326     2.4433     3.0557     2.9499     3.6764     0.0000 
   H  25    3.7662     3.0114     2.9499     3.0556     4.1392     0.7971 
   H  26    4.0618     3.3739     2.6463     2.9532     4.3463     1.5278 
   H  27    4.1032     3.5152     2.1562     2.6463     4.2855     2.1652 
   H  28    3.7574     3.3700     1.2046     1.9203     3.7759     2.9097 
   H  29    1.9808     2.0774     1.0721     0.5129     1.7346     3.4417 
   H  30    1.9300     2.6420     3.1077     2.4516     1.3470     4.8916 
   H  31    1.8777     2.6726     3.7773     3.0447     1.4157     5.0842 
   H  32    1.0254     1.8217     3.3424     2.5565     0.6949     4.2565 
   H  33    2.6367     2.8866     1.5205     1.3369     2.2400     4.2855 
   H  34    2.2545     2.7298     2.2179     1.7448     1.7346     4.5784 
   H  35    2.4415     1.8475     4.0735     3.5370     3.0281     2.1679 
   H  36    2.4487     2.1064     4.5940     3.9588     3.0108     3.0332 
   H  37    4.7926     4.1513     5.9779     5.6155     5.3785     3.1379 
   H  38    5.0412     4.3231     5.8054     5.5545     5.6136     2.7975 
   H  39    4.2364     3.4944     4.9366     4.6777     4.7985     1.9625 
   H  40    3.8470     3.4126     5.7375     5.1867     4.4174     3.5172 
   H  41    4.7187     4.2573     6.5001     5.9894     5.2915     4.0430 
   H  42    4.7150     4.1353     6.1433     5.7194     5.3013     3.4417 
   H  43    3.3141     2.9044     5.2876     4.7078     3.8822     3.2703 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7846     0.0000 
   H  27    1.5278     0.7971     0.0000 
   H  28    2.4959     1.9203     1.2046     0.0000 
   H  29    3.5681     3.4564     3.1112     2.2732     0.0000 
   H  30    5.2512     5.3199     5.0924     4.3108     2.0379     0.0000 
   H  31    5.5539     5.7360     5.6144     4.9591     2.7144     0.8768 
   H  32    4.7701     5.0165     4.9773     4.4626     2.3520     1.2399 
   H  33    4.3463     4.1392     3.6764     2.6458     0.8768     1.9721 
   H  34    4.7787     4.6959     4.3355     3.4074     1.2400     1.1121 
   H  35    2.9636     3.6472     4.1438     4.5020     3.8503     4.3694 
   H  36    3.8254     4.4862     4.9353     5.1752     4.1831     4.2830 
   H  37    3.7480     4.5291     5.2619     6.0357     6.0101     6.7219 
   H  38    3.2675     4.0211     4.7940     5.6916     5.9940     6.9578 
   H  39    2.5180     3.2954     4.0402     4.8715     5.1187     6.1361 
   H  40    4.2881     5.0447     5.6443     6.1249     5.4724     5.6972 
   H  41    4.7670     5.5460     6.2062     6.7954     6.2987     6.5740 
   H  42    4.1077     4.8923     5.5975     6.2978     6.0828     6.6306 
   H  43    4.0608     4.7911     5.3419     5.7416     4.9744     5.1598 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.8059     2.7145     0.0000 
   H  34    1.9721     2.0379     0.8768     0.0000 
   H  35    4.1736     3.3053     4.6981     4.5756     0.0000 
   H  36    3.9165     3.1007     4.9744     4.6981     0.8768     0.0000 
   H  37    6.5052     5.6457     6.8837     6.8697     2.3532     2.6924 
   H  38    6.8467     5.9720     6.8697     6.9668     2.6924     3.2400 
   H  39    6.0734     5.1967     5.9940     6.1051     2.0000     2.6924 
   H  40    5.3116     4.5101     6.2987     6.0828     1.6640     1.4142 
   H  41    6.1809     5.3851     7.1371     6.9472     2.4531     2.2910 
   H  42    6.3469     5.5055     6.9472     6.8650     2.2910     2.4531 
   H  43    4.7801     3.9741     5.7905     5.5548     1.2400     0.8768 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2400     0.8768     0.0000 
   H  40    1.6640     2.4531     2.2910     0.0000 
   H  41    1.4142     2.2910     2.4531     0.8768     0.0000 
   H  42    0.5374     1.4142     1.6640     1.2400     0.8768     0.0000 
   H  43    2.0000     2.6924     2.3532     0.5374     1.4142     1.6640 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.4445248391
   O   2   -0.2262268878
   N   3   -0.2619502201
   N   4   -0.3127341663
   C   5    0.0418618370
   C   6   -0.0306576462
   C   7    0.0147280061
   C   8   -0.0450005557
   C   9    0.0306696547
   C  10    0.0118996246
   C  11    0.4036808992
   C  12   -0.0626063715
   C  13   -0.0626063715
   C  14    0.1067900067
   C  15   -0.0253133078
   C  16   -0.0253133078
   C  17   -0.0253133078
   H  18    0.0514043305
   H  19    0.0286021206
   H  20    0.0286021206
   H  21    0.0442190244
   H  22    0.0442190244
   H  23    0.0296064101
   H  24    0.0478107651
   H  25    0.0478107651
   H  26    0.0439387738
   H  27    0.0439387738
   H  28    0.1220564289
   H  29    0.0232339711
   H  30    0.0232339711
   H  31    0.0232339711
   H  32    0.0232339711
   H  33    0.0232339711
   H  34    0.0232339711
   H  35    0.0267782877
   H  36    0.0267782877
   H  37    0.0267782877
   H  38    0.0267782877
   H  39    0.0267782877
   H  40    0.0267782877
   H  41    0.0267782877
   H  42    0.0267782877
   H  43    0.0267782877


BOND ANGLES
  11    1   14   C2   O3   C3    120.001
   5    3    9   C3  Nam   C3    119.999
   5    3   11   C3  Nam   C2    120.001
   9    3   11   C3  Nam   C2    120.001
   7    4   10   C3   N3   C3    119.999
   7    4   28   C3   N3   HC    120.001
  10    4   28   C3   N3   HC    120.001
   3    5    6  Nam   C3   C3    120.001
   3    5    7  Nam   C3   C3    120.001
   3    5   18  Nam   C3   HC     59.999
   6    5    7   C3   C3   C3    119.998
   6    5   18   C3   C3   HC     60.002
   7    5   18   C3   C3   HC    179.974
   5    6    8   C3   C3   C3    120.001
   5    6   19   C3   C3   HC    159.999
   5    6   20   C3   C3   HC     79.990
   8    6   19   C3   C3   HC     80.000
   8    6   20   C3   C3   HC    160.009
  19    6   20   HC   C3   HC     80.009
   4    7    5   N3   C3   C3    120.001
   4    7   21   N3   C3   HC     80.004
   4    7   22   N3   C3   HC    160.002
   5    7   21   C3   C3   HC    159.996
   5    7   22   C3   C3   HC     79.997
  21    7   22   HC   C3   HC     79.999
   6    8   12   C3   C3   C3    119.999
   6    8   13   C3   C3   C3    120.001
   6    8   23   C3   C3   HC     59.999
  12    8   13   C3   C3   C3    120.001
  12    8   23   C3   C3   HC     59.999
  13    8   23   C3   C3   HC    179.974
   3    9   10  Nam   C3   C3    120.001
   3    9   24  Nam   C3   HC     80.004
   3    9   25  Nam   C3   HC    160.002
  10    9   24   C3   C3   HC    159.996
  10    9   25   C3   C3   HC     79.997
  24    9   25   HC   C3   HC     79.999
   4   10    9   N3   C3   C3    120.001
   4   10   26   N3   C3   HC    160.002
   4   10   27   N3   C3   HC     80.004
   9   10   26   C3   C3   HC     79.997
   9   10   27   C3   C3   HC    159.996
  26   10   27   HC   C3   HC     79.999
   1   11    2   O3   C2   O2    119.999
   1   11    3   O3   C2  Nam    120.001
   2   11    3   O2   C2  Nam    120.001
   8   12   30   C3   C3   HC     90.001
   8   12   31   C3   C3   HC    179.974
   8   12   32   C3   C3   HC     89.999
  30   12   31   HC   C3   HC     90.000
  30   12   32   HC   C3   HC    179.974
  31   12   32   HC   C3   HC     90.000
   8   13   29   C3   C3   HC     90.000
   8   13   33   C3   C3   HC    179.974
   8   13   34   C3   C3   HC     90.000
  29   13   33   HC   C3   HC     90.000
  29   13   34   HC   C3   HC    179.974
  33   13   34   HC   C3   HC     90.000
   1   14   15   O3   C3   C3    179.974
   1   14   16   O3   C3   C3     90.000
   1   14   17   O3   C3   C3     90.000
  15   14   16   C3   C3   C3     90.000
  15   14   17   C3   C3   C3     90.000
  16   14   17   C3   C3   C3    179.974
  14   15   40   C3   C3   HC     90.000
  14   15   41   C3   C3   HC    179.974
  14   15   42   C3   C3   HC     90.000
  40   15   41   HC   C3   HC     90.000
  40   15   42   HC   C3   HC    179.974
  41   15   42   HC   C3   HC     90.000
  14   16   37   C3   C3   HC     90.000
  14   16   38   C3   C3   HC    179.974
  14   16   39   C3   C3   HC     90.000
  37   16   38   HC   C3   HC     90.000
  37   16   39   HC   C3   HC    179.974
  38   16   39   HC   C3   HC     90.000
  14   17   35   C3   C3   HC     90.000
  14   17   36   C3   C3   HC    179.974
  14   17   43   C3   C3   HC     90.000
  35   17   36   HC   C3   HC     90.000
  35   17   43   HC   C3   HC    179.974
  36   17   43   HC   C3   HC     90.000


TORSION ANGLES
  14    1   11    2      0.026
  14    1   11    3    179.974
  11    1   14   15    180.000
  11    1   14   16    179.974
  11    1   14   17      0.026
   9    3    5    6    179.974
   9    3    5    7      0.026
   9    3    5   18    179.974
  11    3    5    6      0.026
  11    3    5    7    179.974
  11    3    5   18      0.026
   5    3    9   10      0.026
   5    3    9   24    179.974
   5    3    9   25    179.974
  11    3    9   10    179.974
  11    3    9   24      0.026
  11    3    9   25      0.026
   5    3   11    1    179.974
   5    3   11    2      0.026
   9    3   11    1      0.026
   9    3   11    2    179.974
  10    4    7    5      0.026
  10    4    7   21    179.974
  10    4    7   22    179.974
  28    4    7    5    179.974
  28    4    7   21      0.026
  28    4    7   22      0.026
   7    4   10    9      0.026
   7    4   10   26    179.974
   7    4   10   27    179.974
  28    4   10    9    179.974
  28    4   10   26      0.026
  28    4   10   27      0.026
   3    5    6    8    179.974
   3    5    6   19      0.026
   3    5    6   20      0.026
   7    5    6    8      0.026
   7    5    6   19    179.974
   7    5    6   20    179.974
  18    5    6    8    179.974
  18    5    6   19      0.026
  18    5    6   20      0.026
   3    5    7    4      0.026
   3    5    7   21    179.974
   3    5    7   22    179.974
   6    5    7    4    179.974
   6    5    7   21      0.026
   6    5    7   22      0.026
  18    5    7    4    180.000
  18    5    7   21    180.000
  18    5    7   22    180.000
   5    6    8   12    179.974
   5    6    8   13      0.026
   5    6    8   23    179.974
  19    6    8   12      0.026
  19    6    8   13    179.974
  19    6    8   23      0.026
  20    6    8   12      0.026
  20    6    8   13    179.974
  20    6    8   23      0.026
   6    8   12   30    179.974
   6    8   12   31      0.026
   6    8   12   32      0.026
  13    8   12   30      0.026
  13    8   12   31    179.974
  13    8   12   32    179.974
  23    8   12   30    179.974
  23    8   12   31      0.026
  23    8   12   32      0.026
   6    8   13   29      0.026
   6    8   13   33    180.000
   6    8   13   34    179.974
  12    8   13   29    179.974
  12    8   13   33    180.000
  12    8   13   34      0.026
  23    8   13   29    180.000
  23    8   13   33    180.000
  23    8   13   34    180.000
   3    9   10    4      0.026
   3    9   10   26    179.974
   3    9   10   27    179.974
  24    9   10    4    179.974
  24    9   10   26      0.026
  24    9   10   27      0.026
  25    9   10    4    179.974
  25    9   10   26      0.026
  25    9   10   27      0.026
   1   14   15   40    180.000
   1   14   15   41    180.000
   1   14   15   42    180.000
  16   14   15   40    179.974
  16   14   15   41    180.000
  16   14   15   42      0.026
  17   14   15   40      0.026
  17   14   15   41    180.000
  17   14   15   42    179.974
   1   14   16   37    179.974
   1   14   16   38    180.000
   1   14   16   39      0.026
  15   14   16   37      0.026
  15   14   16   38    180.000
  15   14   16   39    179.974
  17   14   16   37    180.000
  17   14   16   38    180.000
  17   14   16   39    180.000
   1   14   17   35      0.026
   1   14   17   36    180.000
   1   14   17   43    179.974
  15   14   17   35    179.974
  15   14   17   36    180.000
  15   14   17   43      0.026
  16   14   17   35    180.000
  16   14   17   36    180.000
  16   14   17   43    180.000


CHIRAL ATOMS
  16   14   17   43    180.000