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1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride
1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride ID: API-9488
CAS:3939-01-3
Supplier:APIchem

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SMILES:Cl.O=C1C(CN(CC1)Cc1ccccc1)C(=O)OC	ChemMol.com
FORMULA: C14H18ClNO3
MASS: 283.7506
EXACT MASS: 283.0975211
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    9.1676     0.0000 
   O   3    7.7998     2.9999     0.0000 
   O   4    9.1549     1.7320     1.7320     0.0000 
   N   5    6.1907     3.0000     2.9999     3.4641     0.0000 
   C   6    6.6203     2.6457     2.0000     2.6457     1.0000     0.0000 
   C   7    7.6203     1.7320     1.7320     1.7320     1.7320     1.0000 
   C   8    6.8601     2.6458     3.6055     3.6056     1.0001     1.7321 
   C   9    7.8295     1.7321     3.4641     3.0000     1.7321     2.0000 
   C  10    8.1734     1.0000     2.6457     2.0000     2.0000     1.7320 
   C  11    5.2043     4.0000     3.6055     4.3589     1.0000     1.7320 
   C  12    8.1592     2.0000     1.0000     1.0000     2.6457     1.7320 
   C  13    4.9579     4.5826     4.5826     5.1962     1.7321     2.6458 
   C  14    5.7721     4.3589     5.0000     5.2915     2.0000     3.0000 
   C  15    4.0424     5.5678     5.2915     6.0828     2.6458     3.4641 
   C  16    5.8149     5.1962     6.0000     6.2450     3.0000     4.0000 
   C  17    4.1033     6.2450     6.2450     6.9282     3.4641     4.3589 
   C  18    5.0570     6.0828     6.5574     7.0000     3.6056     4.5826 
   C  19    8.5053     3.6055     1.0001     2.0000     4.0000     3.0000 
   H  20    6.7496     2.8113     1.4331     2.4059     1.5968     0.6200 
   H  21    6.0391     3.2657     2.1943     3.1512     1.0812     0.6200 
   H  22    8.2403     1.2346     1.8396     1.2346     2.2901     1.6200 
   H  23    6.3635     3.2657     4.0023     4.1712     1.0813     2.0295 
   H  24    7.1462     2.8113     4.1712     4.0023     1.5968     2.3451 
   H  25    7.8893     2.1829     4.0760     3.5888     2.0295     2.5068 
   H  26    8.4455     1.4156     3.7220     2.9561     2.3451     2.5068 
   H  27    5.2376     3.9399     3.1102     4.0506     1.0812     1.4155 
   H  28    4.5943     4.5875     3.8981     4.8281     1.5967     2.1829 
   H  29    6.3285     3.7980     4.7206     4.8399     1.7733     2.7431 
   H  30    3.5425     5.8193     5.2100     6.1648     2.8292     3.5191 
   H  31    6.3917     5.2330     6.3327     6.4221     3.3533     4.3433 
   H  32    3.6541     6.8428     6.7055     7.4716     4.0131     4.8708 
   H  33    5.2445     6.6018     7.1724     7.5792     4.2100     5.1927 
   H  34    8.9373     3.1879     1.1766     1.4956     4.0477     3.0634 
   H  35    8.9709     4.0601     1.6200     2.3716     4.6200     3.6200 
   H  36    8.0979     4.0750     1.1767     2.5558     4.0478     3.0634 
   H  37    1.0000     9.1202     8.0726     9.2957     6.1204     6.6854 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.0000     1.7321     1.0001     0.0000 
   C  11    2.6457     1.7321     2.6458     3.0000     0.0000 
   C  12    1.0000     3.0000     2.6458     1.7320     3.4641     0.0000 
   C  13    3.4641     2.0000     3.0000     3.6056     1.0001     4.3589 
   C  14    3.6056     1.7320     2.6457     3.4641     1.7321     4.5826 
   C  15    4.3589     3.0000     4.0000     4.5826     1.7321     5.1962 
   C  16    4.5826     2.6457     3.4641     4.3589     2.6458     5.5677 
   C  17    5.1962     3.6055     4.5826     5.2915     2.6458     6.0828 
   C  18    5.2915     3.4641     4.3589     5.1962     3.0000     6.2450 
   C  19    2.6458     4.5826     4.3590     3.4641     4.5826     1.7321 
   H  20    1.0812     2.3452     2.5069     2.0295     2.1829     1.4155 
   H  21    1.5967     2.0295     2.5068     2.3451     1.4155     2.1829 
   H  22    0.6200     2.3716     1.8397     0.8743     3.2380     0.8743 
   H  23    2.5068     0.6200     1.5967     2.3451     1.4156     3.4977 
   H  24    2.5068     0.6199     1.0812     2.0295     2.1829     3.4977 
   H  25    2.3451     1.0812     0.6199     1.5968     2.8113     3.2656 
   H  26    2.0295     1.5967     0.6200     1.0813     3.2657     2.8113 
   H  27    2.4059     2.0295     2.8113     2.9560     0.6199     3.1021 
   H  28    3.1512     2.3451     3.2657     3.5889     0.6200     3.8917 
   H  29    3.2069     1.2346     2.0699     2.9436     1.8397     4.2029 
   H  30    4.4726     3.3533     4.3433     4.8212     1.8397     5.2330 
   H  31    4.8212     2.8291     3.5191     4.4726     3.1408     5.8193 
   H  32    5.7415     4.2100     5.1927     5.8809     3.1408     6.6018 
   H  33    5.8808     4.0130     4.8707     5.7415     3.6200     6.8428 
   H  34    2.5121     4.5068     4.1518     3.1995     4.7390     1.5201 
   H  35    3.2380     5.1928     4.9340     4.0130     5.1927     2.2901 
   H  36    2.9083     4.7391     4.6403     3.8121     4.5067     2.1115 
   H  37    7.6769     6.6681     7.6618     8.1203     5.1204     8.3169 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     2.0000     0.0000 
   C  17    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  18    2.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  19    5.5678     6.0000     6.2450     7.0000     7.2111     7.5499 
   H  20    3.1513     3.5889     3.8918     4.5875     4.8282     5.1245 
   H  21    2.4059     2.9561     3.1022     3.9399     4.0507     4.3997 
   H  22    4.0131     4.0601     4.9340     5.0104     5.7415     5.7745 
   H  23    1.4332     1.1266     2.4267     2.0783     2.9898     2.8556 
   H  24    2.1943     1.6279     3.1671     2.3875     3.6167     3.3039 
   H  25    2.9560     2.4059     3.9399     3.1021     4.3997     4.0506 
   H  26    3.5889     3.1512     4.5875     3.8917     5.1245     4.8281 
   H  27    1.5968     2.3451     2.1829     3.2656     3.1512     3.5888 
   H  28    1.0813     2.0295     1.4156     2.8113     2.4059     2.9561 
   H  29    1.4158     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  30    1.4158     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  31    2.2900     1.4157     2.6199     0.6200     2.2900     1.4158 
   H  32    2.2901     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  33    2.6199     2.2900     2.2900     1.4158     1.4157     0.6200 
   H  34    5.6972     6.0320     6.4446     7.0274     7.3846     7.6458 
   H  35    6.1810     6.6200     6.8429     7.6200     7.8144     8.1660 
   H  36    5.5056     6.0320     6.1023     7.0274     7.0878     7.5041 
   H  37    4.6886     5.3840     3.7071     5.2679     3.5365     4.4171 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    2.4267     0.0000 
   H  21    3.1671     0.7971     0.0000 
   H  22    2.6009     1.6309     2.2128     0.0000 
   H  23    4.9969     2.6463     2.1561     2.9379     0.0000 
   H  24    5.1331     2.9532     2.6462     2.7883     0.7971     0.0000 
   H  25    4.9779     3.0556     2.9498     2.4530     1.5278     0.7846 
   H  26    4.5430     2.9499     3.0556     1.9445     2.1652     1.5278 
   H  27    4.0631     1.7321     0.9350     3.0231     1.8727     2.5702 
   H  28    4.8385     2.5292     1.7320     3.7599     1.9785     2.7656 
   H  29    5.7153     3.3573     2.8258     3.6056     0.7184     1.0202 
   H  30    6.1257     3.8654     3.0690     5.0728     2.8284     3.6052 
   H  31    7.3297     4.9496     4.3561     5.1927     2.3361     2.4458 
   H  32    7.6541     5.3075     4.5177     6.3006     3.5973     4.2354 
   H  33    8.1660     5.7400     5.0188     6.3492     3.4161     3.7988 
   H  34    0.6200     2.5565     3.3424     2.3258     4.9773     5.0165 
   H  35    0.6200     3.0447     3.7774     3.1408     5.6144     5.7360 
   H  36    0.6200     2.4516     3.1078     2.9814     5.0924     5.3199 
   H  37    8.8546     6.9025     6.1450     8.2927     6.1215     6.8738 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    3.0944     3.4207     0.0000 
   H  28    3.4207     3.8856     0.7971     0.0000 
   H  29    1.7906     2.5480     2.3980     2.2860     0.0000 
   H  30    4.3562     4.9496     2.1355     1.3414     2.8059     0.0000 
   H  31    3.0690     3.8653     3.7573     3.3699     1.6199     3.2400 
   H  32    5.0188     5.7400     3.5956     2.8161     3.2400     1.6200 
   H  33    4.5177     5.3074     4.2079     3.5650     2.8059     2.8059 
   H  34    4.7701     4.2565     4.2696     5.0622     5.6906     6.3814 
   H  35    5.5539     5.0842     4.6637     5.4322     6.3328     6.7055 
   H  36    5.2512     4.8916     3.9441     4.6867     5.8065     5.9242 
   H  37    7.6434     8.2647     5.2714     4.5460     5.9766     3.3204 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6200     1.6199     0.0000 
   H  34    7.3104     7.8602     8.2548     0.0000 
   H  35    7.9481     8.2482     8.7828     0.8768     0.0000 
   H  36    7.4010     7.4937     8.1237     1.2399     0.8768     0.0000 
   H  37    5.8067     3.0038     4.5132     9.2367     9.3602     8.5004 

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



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.2964497119
   O   3   -0.4674101740
   O   4   -0.2500216061
   N   5   -0.2965634862
   C   6    0.0190004646
   C   7    0.1269998138
   C   8    0.0059485643
   C   9    0.0194863430
   C  10    0.1494962664
   C  11    0.0240844015
   C  12    0.3184443215
   C  13   -0.0333617498
   C  14   -0.0573431683
   C  15   -0.0573431683
   C  16   -0.0614605279
   C  17   -0.0614605279
   C  18   -0.0617406695
   C  19    0.0816771683
   H  20    0.0438762669
   H  21    0.0438762669
   H  22    0.0504526349
   H  23    0.0430674826
   H  24    0.0430674826
   H  25    0.0354272699
   H  26    0.0354272699
   H  27    0.0475638561
   H  28    0.0475638561
   H  29    0.0620699700
   H  30    0.0620699700
   H  31    0.0617669589
   H  32    0.0617669589
   H  33    0.0617583596
   H  34    0.0660876144
   H  35    0.0660876144
   H  36    0.0660876144
   H  37    0.1453996612


BOND ANGLES
  12    3   19   C2   O3   C3    120.001
   6    5    8   C3   N3   C3    120.001
   6    5   11   C3   N3   C3    120.001
   8    5   11   C3   N3   C3    119.998
   5    6    7   N3   C3   C3    120.001
   5    6   20   N3   C3   HC    160.002
   5    6   21   N3   C3   HC     79.995
   7    6   20   C3   C3   HC     79.997
   7    6   21   C3   C3   HC    160.004
  20    6   21   HC   C3   HC     80.007
   6    7   10   C3   C3   C2    120.001
   6    7   12   C3   C3   C2    120.001
   6    7   22   C3   C3   HC    179.974
  10    7   12   C2   C3   C2    119.999
  10    7   22   C2   C3   HC     59.999
  12    7   22   C2   C3   HC     59.999
   5    8    9   N3   C3   C3    119.998
   5    8   23   N3   C3   HC     79.998
   5    8   24   N3   C3   HC    160.007
   9    8   23   C3   C3   HC    160.004
   9    8   24   C3   C3   HC     79.995
  23    8   24   HC   C3   HC     80.009
   8    9   10   C3   C3   C2    119.998
   8    9   25   C3   C3   HC     79.995
   8    9   26   C3   C3   HC    160.004
  10    9   25   C2   C3   HC    160.007
  10    9   26   C2   C3   HC     79.998
  25    9   26   HC   C3   HC     80.009
   2   10    7   O2   C2   C3    120.001
   2   10    9   O2   C2   C3    119.998
   7   10    9   C3   C2   C3    120.001
   5   11   13   N3   C3  Car    119.998
   5   11   27   N3   C3   HC     79.995
   5   11   28   N3   C3   HC    160.004
  13   11   27  Car   C3   HC    160.007
  13   11   28  Car   C3   HC     79.998
  27   11   28   HC   C3   HC     80.009
   3   12    4   O3   C2   O2    120.001
   3   12    7   O3   C2   C3    119.999
   4   12    7   O2   C2   C3    120.001
  11   13   14   C3  Car  Car    120.001
  11   13   15   C3  Car  Car    119.998
  14   13   15  Car  Car  Car    120.001
  13   14   16  Car  Car  Car    119.999
  13   14   29  Car  Car   HC    120.001
  16   14   29  Car  Car   HC    120.001
  13   15   17  Car  Car  Car    120.001
  13   15   30  Car  Car   HC    119.997
  17   15   30  Car  Car   HC    120.002
  14   16   18  Car  Car  Car    120.001
  14   16   31  Car  Car   HC    119.998
  18   16   31  Car  Car   HC    120.002
  15   17   18  Car  Car  Car    119.999
  15   17   32  Car  Car   HC    120.001
  18   17   32  Car  Car   HC    120.001
  16   18   17  Car  Car  Car    120.001
  16   18   33  Car  Car   HC    120.002
  17   18   33  Car  Car   HC    119.998
   3   19   34   O3   C3   HC     89.996
   3   19   35   O3   C3   HC    179.974
   3   19   36   O3   C3   HC     90.004
  34   19   35   HC   C3   HC     90.000
  34   19   36   HC   C3   HC    179.974
  35   19   36   HC   C3   HC     90.000


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


CHIRAL ATOMS
  32   17   18   33      0.026