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tert-butyl (3R)-3-methylpiperazine-1-carboxylate
tert-butyl (3R)-3-methylpiperazine-1-carboxylate ID: AN-1381
CAS:163765-44-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(C)(C)C)C(=O)N1C[C@H](NCC1)C	2756811
FORMULA: C10H20N2O2
MASS: 200.2780
EXACT MASS: 200.1524779
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    1.7321     1.7320     0.0000 
   N   4    3.6056     3.6055     2.0000     0.0000 
   C   5    3.4641     3.0000     1.7320     1.0000     0.0000 
   C   6    2.6458     2.0000     1.0000     1.7320     1.0000     0.0000 
   C   7    2.0000     2.6458     1.0001     1.7321     2.0000     1.7321 
   C   8    3.0000     3.4641     1.7321     1.0001     1.7321     2.0000 
   C   9    4.3589     3.6055     2.6457     1.7320     1.0000     1.7320 
   C  10    1.0000     2.0000     2.6458     4.5826     4.3589     3.4641 
   C  11    1.0001     1.0000     1.0000     3.0000     2.6457     1.7320 
   C  12    2.0000     2.6458     3.6056     5.5678     5.2915     4.3589 
   C  13    1.4142     2.9094     3.1197     4.8716     4.8440     4.0576 
   C  14    1.4142     1.2393     2.5036     4.5020     4.0664     3.0880 
   H  15    4.0131     3.6200     2.2901     0.8743     0.6200     1.6200 
   H  16    3.1513     2.1944     1.5968     2.0295     1.0812     0.6200 
   H  17    2.4059     1.4332     1.0812     2.3451     1.5967     0.6200 
   H  18    1.4332     2.4059     1.0813     2.3451     2.5068     2.0295 
   H  19    2.1944     3.1513     1.5969     2.0296     2.5069     2.3452 
   H  20    2.9561     3.7220     2.0296     1.5969     2.3452     2.5069 
   H  21    3.5889     4.0761     2.3451     1.0813     2.0295     2.5068 
   H  22    4.2101     4.2100     2.6200     0.6200     1.4158     2.2901 
   H  23    4.6403     4.0750     2.9083     1.5200     1.1766     2.1114 
   H  24    4.9340     4.0601     3.2379     2.2900     1.6199     2.2900 
   H  25    4.1517     3.1879     2.5121     2.1114     1.1766     1.5200 
   H  26    1.9038     3.1763     3.6355     5.4495     5.3674     4.5353 
   H  27    1.9038     3.4981     3.5257     5.1411     5.2189     4.4985 
   H  28    1.0698     0.8248     1.8848     3.8823     3.4584     2.4901 
   H  29    1.9038     1.0063     2.6112     4.5627     4.0016     3.0021 
   H  30    1.9038     1.7777     3.1229     5.1218     4.6776     3.6933 
   H  31    1.0698     2.7584     2.6489     4.3054     4.3461     3.6234 
   H  32    2.0939     2.2884     3.5086     5.5055     5.1222     4.1517 
   H  33    2.6200     3.1408     4.2101     6.1810     5.8809     4.9340 
   H  34    2.0939     3.0875     3.8024     5.6972     5.5256     4.6403 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.0000     2.6458     0.0000 
   C  10    3.0000     4.0000     5.1962     0.0000 
   C  11    1.7321     2.6458     3.4641     1.7321     0.0000 
   C  12    4.0000     5.0000     6.0828     1.0000     2.6458     0.0000 
   C  13    3.1623     4.1231     5.7616     1.0000     2.3942     1.4142 
   C  14    3.1623     4.1231     4.7753     1.0000     1.5060     1.4142 
   H  15    2.3716     1.8397     0.8743     4.9340     3.2380     5.8809 
   H  16    2.3452     2.5069     1.4155     3.8918     2.1829     4.7288 
   H  17    2.0295     2.5068     2.1829     3.1022     1.4155     3.9317 
   H  18    0.6200     1.5967     3.4977     2.4267     1.4156     3.4240 
   H  19    0.6200     1.0812     3.4977     3.1671     2.1830     4.1528 
   H  20    1.0812     0.6200     3.2657     3.9399     2.8114     4.9303 
   H  21    1.5967     0.6200     2.8113     4.5875     3.2657     5.5866 
   H  22    2.2901     1.4158     1.8396     5.1927     3.6200     6.1810 
   H  23    3.0634     2.5121     0.6200     5.5322     3.8121     6.4560 
   H  24    3.6200     3.2380     0.6200     5.7415     4.0130     6.6018 
   H  25    3.0634     2.9083     0.6200     4.9156     3.1995     5.7523 
   H  26    3.7556     4.7270     6.2579     1.1766     2.8243     1.0698 
   H  27    3.4095     4.3156     6.1678     1.6200     2.9036     1.9038 
   H  28    2.5815     3.5248     4.1962     1.1766     0.8901     1.9038 
   H  29    3.4095     4.3156     4.6051     1.6200     1.6788     1.9038 
   H  30    3.7556     4.7270     5.3636     1.1766     2.1242     1.0698 
   H  31    2.5815     3.5248     5.2916     1.1766     2.0632     1.9038 
   H  32    4.0478     5.0383     5.8449     1.1766     2.5121     0.6200 
   H  33    4.6200     5.6200     6.6486     1.6200     3.2380     0.6200 
   H  34    4.0478     5.0383     6.3723     1.1766     2.9083     0.6200 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   H  15    5.3674     4.6776     0.0000 
   H  16    4.5641     3.3854     1.6309     0.0000 
   H  17    3.8094     2.5952     2.2128     0.7971     0.0000 
   H  18    2.5426     2.7042     2.9379     2.6463     2.1561     0.0000 
   H  19    3.1320     3.5003     2.7884     2.9533     2.6463     0.7971 
   H  20    3.9117     4.2124     2.4531     3.0557     2.9499     1.5278 
   H  21    4.6499     4.7402     1.9445     2.9499     3.0556     2.1652 
   H  22    5.4495     5.1218     1.0000     2.4959     2.9097     2.9097 
   H  23    6.0151     5.1990     0.6949     1.9300     2.6420     3.6211 
   H  24    6.3431     5.2625     1.4157     1.8776     2.6726     4.1142 
   H  25    5.5659     4.3985     1.3470     1.0254     1.8217     3.4820 
   H  26    0.6200     2.0939     5.9095     5.0069     4.2301     3.1380 
   H  27    0.6200     2.6200     5.7080     5.0359     4.3066     2.7976 
   H  28    2.0939     0.6200     4.0664     2.8269     2.0303     2.1679 
   H  29    2.6200     0.6200     4.6214     3.1906     2.4390     3.0332 
   H  30    2.0939     0.6200     5.2909     3.9621     3.1807     3.2703 
   H  31    0.6200     2.0939     4.8440     4.1668     3.4494     1.9625 
   H  32    1.9038     1.0698     5.7290     4.4543     3.6650     3.5172 
   H  33    1.9038     1.9038     6.4759     5.2763     4.4811     4.0430 
   H  34    1.0698     1.9038     6.0924     5.0647     4.2724     3.4417 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7846     0.0000 
   H  21    1.5278     0.7971     0.0000 
   H  22    2.4960     1.9204     1.2046     0.0000 
   H  23    3.4820     3.1165     2.5410     1.4244     0.0000 
   H  24    4.1143     3.8564     3.3547     2.2900     0.8768     0.0000 
   H  25    3.6212     3.5194     3.1810     2.3470     1.2399     0.8768 
   H  26    3.7480     4.5291     5.2619     6.0357     6.5431     6.8252 
   H  27    3.2675     4.0211     4.7940     5.6917     6.3752     6.7636 
   H  28    2.9636     3.6472     4.1438     4.5020     4.6009     4.7026 
   H  29    3.8254     4.4862     4.9352     5.1752     5.0810     5.0429 
   H  30    4.0608     4.7911     5.3419     5.7416     5.8017     5.8346 
   H  31    2.5180     3.2954     4.0402     4.8716     5.5064     5.8868 
   H  32    4.2881     5.0447     5.6443     6.1249     6.2631     6.3310 
   H  33    4.7670     5.5460     6.2062     6.7954     7.0392     7.1535 
   H  34    4.1077     4.8923     5.5975     6.2978     6.7008     6.9178 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.0231     0.0000 
   H  27    6.0175     0.8768     0.0000 
   H  28    3.8493     2.3532     2.6924     0.0000 
   H  29    4.1672     2.6924     3.2400     0.8768     0.0000 
   H  30    4.9644     2.0000     2.6924     1.2400     0.8768     0.0000 
   H  31    5.1429     1.2400     0.8768     2.0000     2.6924     2.3532 
   H  32    5.4651     1.6640     2.4531     1.6640     1.4142     0.5374 
   H  33    6.2951     1.4142     2.2910     2.4531     2.2910     1.4142 
   H  34    6.0893     0.5374     1.4142     2.2910     2.4531     1.6640 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    2.2910     0.0000 
   H  33    2.4531     0.8768     0.0000 
   H  34    1.6640     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4445306707
   O   2   -0.2262363115
   N   3   -0.2647410718
   N   4   -0.3105366773
   C   5    0.0207161367
   C   6    0.0329801515
   C   7    0.0303823294
   C   8    0.0121138632
   C   9   -0.0482294568
   C  10    0.1067898950
   C  11    0.4034444484
   C  12   -0.0253133083
   C  13   -0.0253133083
   C  14   -0.0253133083
   H  15    0.0472981097
   H  16    0.0480732538
   H  17    0.0480732538
   H  18    0.0478003187
   H  19    0.0478003187
   H  20    0.0439466133
   H  21    0.0439466133
   H  22    0.1222961664
   H  23    0.0245160173
   H  24    0.0245160173
   H  25    0.0245160173
   H  26    0.0267782877
   H  27    0.0267782877
   H  28    0.0267782877
   H  29    0.0267782877
   H  30    0.0267782877
   H  31    0.0267782877
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877


BOND ANGLES
  10    1   11   C3   O3   C2    119.998
   6    3    7   C3  Nam   C3    120.001
   6    3   11   C3  Nam   C2    120.001
   7    3   11   C3  Nam   C2    119.998
   5    4    8   C3   N3   C3    120.001
   5    4   22   C3   N3   HC    120.001
   8    4   22   C3   N3   HC    119.998
   4    5    6   N3   C3   C3    120.001
   4    5    9   N3   C3   C3    119.999
   4    5   15   N3   C3   HC     59.999
   6    5    9   C3   C3   C3    120.001
   6    5   15   C3   C3   HC    179.974
   9    5   15   C3   C3   HC     59.999
   3    6    5  Nam   C3   C3    120.001
   3    6   16  Nam   C3   HC    160.002
   3    6   17  Nam   C3   HC     79.995
   5    6   16   C3   C3   HC     79.997
   5    6   17   C3   C3   HC    160.004
  16    6   17   HC   C3   HC     80.007
   3    7    8  Nam   C3   C3    119.998
   3    7   18  Nam   C3   HC     79.998
   3    7   19  Nam   C3   HC    160.005
   8    7   18   C3   C3   HC    160.004
   8    7   19   C3   C3   HC     79.997
  18    7   19   HC   C3   HC     80.007
   4    8    7   N3   C3   C3    119.998
   4    8   20   N3   C3   HC    160.005
   4    8   21   N3   C3   HC     79.998
   7    8   20   C3   C3   HC     79.997
   7    8   21   C3   C3   HC    160.004
  20    8   21   HC   C3   HC     80.007
   5    9   23   C3   C3   HC     89.999
   5    9   24   C3   C3   HC    179.974
   5    9   25   C3   C3   HC     90.001
  23    9   24   HC   C3   HC     90.000
  23    9   25   HC   C3   HC    179.974
  24    9   25   HC   C3   HC     90.000
   1   10   12   O3   C3   C3    179.974
   1   10   13   O3   C3   C3     90.000
   1   10   14   O3   C3   C3     90.000
  12   10   13   C3   C3   C3     90.000
  12   10   14   C3   C3   C3     90.000
  13   10   14   C3   C3   C3    179.974
   1   11    2   O3   C2   O2    120.001
   1   11    3   O3   C2  Nam    119.998
   2   11    3   O2   C2  Nam    120.001
  10   12   32   C3   C3   HC     90.000
  10   12   33   C3   C3   HC    179.974
  10   12   34   C3   C3   HC     90.000
  32   12   33   HC   C3   HC     90.000
  32   12   34   HC   C3   HC    179.974
  33   12   34   HC   C3   HC     90.000
  10   13   26   C3   C3   HC     90.000
  10   13   27   C3   C3   HC    179.974
  10   13   31   C3   C3   HC     90.000
  26   13   27   HC   C3   HC     90.000
  26   13   31   HC   C3   HC    179.974
  27   13   31   HC   C3   HC     90.000
  10   14   28   C3   C3   HC     90.000
  10   14   29   C3   C3   HC    179.974
  10   14   30   C3   C3   HC     90.000
  28   14   29   HC   C3   HC     90.000
  28   14   30   HC   C3   HC    179.974
  29   14   30   HC   C3   HC     90.000


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


CHIRAL ATOMS
  13   10   14   30    180.000