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tert-butyl 3-(aminomethyl)piperidine-1-carboxylate
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate ID: AN-1370
CAS:162167-97-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1CC(CCC1)CN)C(C)(C)C	2756483
FORMULA: C11H22N2O2
MASS: 214.3046
EXACT MASS: 214.1681280
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    5.1962     4.5826     3.4641     0.0000 
   C   5    3.4641     3.0000     1.7320     1.7321     0.0000 
   C   6    3.6055     3.6055     2.0000     2.0000     1.0000     0.0000 
   C   7    2.6457     2.0000     1.0000     2.6458     1.0000     1.7320 
   C   8    3.0000     3.4641     1.7320     3.0000     1.7320     1.0000 
   C   9    2.0000     2.6457     1.0000     3.6056     2.0000     1.7320 
   C  10    4.3589     3.6056     2.6458     1.0000     1.0001     1.7321 
   C  11    1.0000     1.0000     1.0000     4.3589     2.6457     3.0000 
   C  12    1.0000     2.0000     2.6457     6.0828     4.3589     4.5826 
   C  13    2.0000     2.6457     3.6055     7.0000     5.2915     5.5678 
   C  14    1.4142     2.9093     3.1196     6.5724     4.8439     4.8715 
   C  15    1.4142     1.2393     2.5036     5.7275     4.0664     4.5020 
   H  16    4.2216     3.8500     2.5045     1.0829     0.8500     0.9341 
   H  17    4.0024     4.1713     2.5069     2.1943     1.5967     0.6200 
   H  18    4.1713     4.0024     2.5069     1.4332     1.0813     0.6200 
   H  19    3.1512     2.1944     1.5968     2.4059     1.0812     2.0295 
   H  20    2.4059     1.4332     1.0813     3.1512     1.5967     2.3451 
   H  21    2.9561     3.7220     2.0295     3.5889     2.3451     1.5968 
   H  22    3.5889     4.0761     2.3451     2.9562     2.0295     1.0813 
   H  23    1.4332     2.4059     1.0813     4.1713     2.5068     2.3451 
   H  24    2.1944     3.1512     1.5968     4.0024     2.5068     2.0295 
   H  25    4.8281     3.8982     3.1512     1.0812     1.5968     2.3451 
   H  26    4.0507     3.1102     2.4059     1.5967     1.0813     2.0295 
   H  27    5.7415     5.0104     4.0130     0.6200     2.2901     2.6200 
   H  28    5.2330     4.8212     3.5191     0.6201     1.8397     1.7732 
   H  29    2.0939     2.2883     3.5086     6.7943     5.1222     5.5055 
   H  30    1.9038     3.1762     3.6354     7.0993     5.3673     5.4494 
   H  31    1.9038     3.4980     3.5256     6.9313     5.2188     5.1410 
   H  32    1.0698     2.7583     2.6488     6.0631     4.3461     4.3054 
   H  33    1.0698     0.8248     1.8848     5.1350     3.4584     3.8823 
   H  34    1.9038     1.0063     2.6112     5.5863     4.0016     4.5627 
   H  35    1.9038     1.7777     3.1229     6.3252     4.6776     5.1218 
   H  36    2.6200     3.1407     4.2100     7.5792     5.8808     6.1810 
   H  37    2.0939     3.0874     3.8024     7.2530     5.5256     5.6972 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7321     2.6458     3.0000     0.0000 
   C  11    1.7320     2.6457     1.7320     3.4641     0.0000 
   C  12    3.4641     4.0000     3.0000     5.1962     1.7320     0.0000 
   C  13    4.3589     5.0000     4.0000     6.0828     2.6457     1.0000 
   C  14    4.0576     4.1231     3.1623     5.7616     2.3942     1.0000 
   C  15    3.0880     4.1231     3.1623     4.7753     1.5060     1.0000 
   H  16    1.8500     1.9293     2.5342     0.9341     3.4601     5.1500 
   H  17    2.3451     1.0813     2.0296     2.1829     3.4978     4.9969 
   H  18    2.0296     1.5967     2.3451     1.4157     3.4978     5.1332 
   H  19    0.6200     2.5068     2.3451     1.4155     2.1829     3.8917 
   H  20    0.6200     2.5068     2.0295     2.1829     1.4156     3.1022 
   H  21    2.5068     0.6200     1.0812     3.2657     2.8113     3.9399 
   H  22    2.5068     0.6200     1.5967     2.8114     3.2657     4.5875 
   H  23    2.0295     1.5967     0.6200     3.4978     1.4156     2.4267 
   H  24    2.3451     1.0812     0.6200     3.4977     2.1829     3.1671 
   H  25    2.1829     3.2656     3.5888     0.6199     3.8917     5.6148 
   H  26    1.4156     2.8113     2.9561     0.6200     3.1022     4.8211 
   H  27    3.1408     3.6200     4.2100     1.4158     4.8708     6.6018 
   H  28    2.8292     2.7430     3.4849     1.4158     4.4726     6.1648 
   H  29    4.1517     5.0383     4.0478     5.8449     2.5121     1.1766 
   H  30    4.5352     4.7270     3.7556     6.2579     2.8242     1.1766 
   H  31    4.4984     4.3156     3.4095     6.1678     2.9035     1.6200 
   H  32    3.6233     3.5248     2.5815     5.2916     2.0631     1.1766 
   H  33    2.4900     3.5248     2.5815     4.1962     0.8901     1.1766 
   H  34    3.0021     4.3156     3.4095     4.6051     1.6788     1.6200 
   H  35    3.6933     4.7270     3.7556     5.3636     2.1242     1.1766 
   H  36    4.9340     5.6200     4.6200     6.6486     3.2380     1.6200 
   H  37    4.6402     5.0383     4.0478     6.3723     2.9083     1.1766 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    1.4142     2.0000     0.0000 
   H  16    6.1010     5.5665     4.9049     0.0000 
   H  17    5.9933     5.1869     5.0034     1.2707     0.0000 
   H  18    6.1073     5.4661     4.9820     0.4839     0.7970     0.0000 
   H  19    4.7287     4.5641     3.3853     1.8462     2.6463     2.1562 
   H  20    3.9317     3.8094     2.5952     2.4418     2.9532     2.6464 
   H  21    4.9303     3.9117     4.2124     2.5308     1.5279     2.1652 
   H  22    5.5866     4.6498     4.7402     1.9624     0.7848     1.5278 
   H  23    3.4240     2.5426     2.7043     3.1140     2.6464     2.9532 
   H  24    4.1528     3.1320     3.5003     2.9195     2.1562     2.6463 
   H  25    6.4608     6.2404     5.1097     1.4963     2.7656     1.9785 
   H  26    5.6637     5.4647     4.3154     1.4255     2.5703     1.8728 
   H  27    7.4970     7.1312     6.1899     1.7000     2.7951     2.0484 
   H  28    7.1151     6.5671     5.9061     1.0148     1.7991     1.1540 
   H  29    0.6200     1.9038     1.0698     5.9547     5.9769     6.0097 
   H  30    1.0698     0.6200     2.0939     6.1143     5.7843     6.0359 
   H  31    1.9038     0.6200     2.6200     5.8956     5.3952     5.7507 
   H  32    1.9038     0.6200     2.0939     5.0355     4.5956     4.9086 
   H  33    1.9038     2.0939     0.6200     4.2929     4.3874     4.3630 
   H  34    1.9038     2.6200     0.6200     4.8513     5.1067     4.9877 
   H  35    1.0698     2.0939     0.6200     5.5188     5.6203     5.6012 
   H  36    0.6200     1.9038     1.9038     6.6978     6.6115     6.7151 
   H  37    0.6200     1.0698     1.9038     6.3051     6.0732     6.2651 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.0556     2.9499     0.0000 
   H  22    2.9499     3.0557     0.7971     0.0000 
   H  23    2.6463     2.1562     1.5278     2.1652     0.0000 
   H  24    2.9532     2.6463     0.7846     1.5278     0.7971     0.0000 
   H  25    1.7320     2.5291     3.8856     3.4208     4.0618     4.1032 
   H  26    0.9350     1.7320     3.4208     3.0945     3.3740     3.5152 
   H  27    2.8161     3.5955     4.2080     3.5651     4.7658     4.6187 
   H  28    2.7169     3.3946     3.2887     2.5834     4.0838     3.8001 
   H  29    4.4543     3.6650     5.0447     5.6443     3.5172     4.2881 
   H  30    5.0069     4.2301     4.5291     5.2619     3.1379     3.7480 
   H  31    5.0359     4.3066     4.0211     4.7940     2.7975     3.2675 
   H  32    4.1667     3.4494     3.2954     4.0402     1.9625     2.5180 
   H  33    2.8269     2.0303     3.6472     4.1438     2.1679     2.9636 
   H  34    3.1906     2.4390     4.4862     4.9353     3.0332     3.8254 
   H  35    3.9621     3.1807     4.7911     5.3419     3.2703     4.0608 
   H  36    5.2763     4.4811     5.5460     6.2062     4.0430     4.7670 
   H  37    5.0646     4.2724     4.8923     5.5975     3.4417     4.1077 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.2046     1.9203     0.0000 
   H  28    1.6620     2.0354     1.0739     0.0000 
   H  29    6.1763     5.3831     7.2596     6.9608     0.0000 
   H  30    6.7113     5.9249     7.6448     7.1215     1.6640     0.0000 
   H  31    6.6743     5.9137     7.5077     6.8780     2.4531     0.8768 
   H  32    5.7978     5.0388     6.6358     6.0255     2.2910     1.2400 
   H  33    4.5585     3.7616     5.6120     5.2974     1.6640     2.3532 
   H  34    4.8739     4.0942     6.0043     5.8267     1.4142     2.6924 
   H  35    5.6751     4.8851     6.7752     6.5170     0.5374     2.0000 
   H  36    7.0057     6.2096     8.0643     7.7106     0.8768     1.4142 
   H  37    6.7900     5.9955     7.7766     7.3188     1.2400     0.5374 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.6924     2.0000     0.0000 
   H  34    3.2400     2.6924     0.8768     0.0000 
   H  35    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  36    2.2910     2.4531     2.4531     2.2910     1.4142     0.0000 
   H  37    1.4142     1.6640     2.2910     2.4531     1.6640     0.8768 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   O   1   -0.4445313706
   O   2   -0.2262374331
   N   3   -0.2671169406
   N   4   -0.3296665509
   C   5   -0.0127303825
   C   6   -0.0462089996
   C   7    0.0217702746
   C   8   -0.0367031152
   C   9    0.0178178475
   C  10   -0.0026443284
   C  11    0.4033697067
   C  12    0.1067898908
   C  13   -0.0253133083
   C  14   -0.0253133083
   C  15   -0.0253133083
   H  16    0.0328163262
   H  17    0.0269308529
   H  18    0.0269308529
   H  19    0.0468589916
   H  20    0.0468589916
   H  21    0.0280461358
   H  22    0.0280461358
   H  23    0.0465456210
   H  24    0.0465456210
   H  25    0.0425000058
   H  26    0.0425000058
   H  27    0.1182235982
   H  28    0.1182235982
   H  29    0.0267782877
   H  30    0.0267782877
   H  31    0.0267782877
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877
   H  35    0.0267782877
   H  36    0.0267782877
   H  37    0.0267782877


BOND ANGLES
  11    1   12   C2   O3   C3    120.001
   7    3    9   C3  Nam   C3    119.999
   7    3   11   C3  Nam   C2    120.001
   9    3   11   C3  Nam   C2    120.001
  10    4   27   C3   N3   HC    120.002
  10    4   28   C3   N3   HC    119.997
  27    4   28   HC   N3   HC    120.001
   6    5    7   C3   C3   C3    120.001
   6    5   10   C3   C3   C3    120.001
   6    5   16   C3   C3   HC     59.999
   7    5   10   C3   C3   C3    119.998
   7    5   16   C3   C3   HC    179.974
  10    5   16   C3   C3   HC     60.002
   5    6    8   C3   C3   C3    119.999
   5    6   17   C3   C3   HC    159.996
   5    6   18   C3   C3   HC     80.006
   8    6   17   C3   C3   HC     80.006
   8    6   18   C3   C3   HC    159.996
  17    6   18   HC   C3   HC     79.990
   3    7    5  Nam   C3   C3    120.001
   3    7   19  Nam   C3   HC    160.002
   3    7   20  Nam   C3   HC     80.004
   5    7   19   C3   C3   HC     79.997
   5    7   20   C3   C3   HC    159.996
  19    7   20   HC   C3   HC     79.999
   6    8    9   C3   C3   C3    120.001
   6    8   21   C3   C3   HC    160.002
   6    8   22   C3   C3   HC     80.004
   9    8   21   C3   C3   HC     79.997
   9    8   22   C3   C3   HC    159.996
  21    8   22   HC   C3   HC     79.999
   3    9    8  Nam   C3   C3    120.001
   3    9   23  Nam   C3   HC     80.004
   3    9   24  Nam   C3   HC    160.002
   8    9   23   C3   C3   HC    159.996
   8    9   24   C3   C3   HC     79.997
  23    9   24   HC   C3   HC     79.999
   4   10    5   N3   C3   C3    119.998
   4   10   25   N3   C3   HC     79.995
   4   10   26   N3   C3   HC    160.004
   5   10   25   C3   C3   HC    160.007
   5   10   26   C3   C3   HC     79.998
  25   10   26   HC   C3   HC     80.009
   1   11    2   O3   C2   O2    119.999
   1   11    3   O3   C2  Nam    120.001
   2   11    3   O2   C2  Nam    120.001
   1   12   13   O3   C3   C3    179.974
   1   12   14   O3   C3   C3     90.000
   1   12   15   O3   C3   C3     90.000
  13   12   14   C3   C3   C3     90.000
  13   12   15   C3   C3   C3     90.000
  14   12   15   C3   C3   C3    179.974
  12   13   29   C3   C3   HC     90.000
  12   13   36   C3   C3   HC    179.974
  12   13   37   C3   C3   HC     90.000
  29   13   36   HC   C3   HC     90.000
  29   13   37   HC   C3   HC    179.974
  36   13   37   HC   C3   HC     90.000
  12   14   30   C3   C3   HC     90.000
  12   14   31   C3   C3   HC    179.974
  12   14   32   C3   C3   HC     90.000
  30   14   31   HC   C3   HC     90.000
  30   14   32   HC   C3   HC    179.974
  31   14   32   HC   C3   HC     90.000
  12   15   33   C3   C3   HC     90.000
  12   15   34   C3   C3   HC    179.974
  12   15   35   C3   C3   HC     90.000
  33   15   34   HC   C3   HC     90.000
  33   15   35   HC   C3   HC    179.974
  34   15   35   HC   C3   HC     90.000


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


CHIRAL ATOMS
  14   12   15   35    180.000