Sign In Join Free

Products Information

N-Carbethoxy-4-piperidone
N-Carbethoxy-4-piperidone ID: API-9393
CAS:29976-53-2
Supplier:APIchem

Get a quote


SMILES:O(C(=O)N1CCC(=O)CC1)CC	ChemMol.com
FORMULA: C8H13NO3
MASS: 171.1937
EXACT MASS: 171.0895433
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    1.7321     4.5826     0.0000 
   N   4    1.7320     3.0000     1.7321     0.0000 
   C   5    2.0000     2.6457     2.6458     1.0000     0.0000 
   C   6    2.6458     2.6458     2.0000     1.0001     1.7321     0.0000 
   C   7    3.0000     1.7320     3.4641     1.7320     1.0000     2.0000 
   C   8    3.4641     1.7321     3.0000     1.7321     2.0000     1.0000 
   C   9    3.6055     1.0000     3.6056     2.0000     1.7320     1.7321 
   C  10    1.0000     4.0000     1.0001     1.0000     1.7320     1.7321 
   C  11    1.0000     5.5678     2.0000     2.6457     3.0000     3.4641 
   C  12    1.7320     6.2450     3.0000     3.4641     3.6055     4.3589 
   H  13    2.4059     3.2657     1.4332     1.0813     2.0295     0.6200 
   H  14    3.1513     2.8114     2.1944     1.5969     2.3452     0.6200 
   H  15    2.1944     2.8113     3.1513     1.5968     0.6200     2.3452 
   H  16    1.4332     3.2657     2.4059     1.0812     0.6200     2.0295 
   H  17    3.5889     1.4155     4.0761     2.3451     1.5967     2.5068 
   H  18    3.7220     2.1830     2.9561     2.0296     2.5069     1.0812 
   H  19    4.0761     1.4156     3.5889     2.3451     2.5068     1.5967 
   H  20    2.9561     2.1829     3.7220     2.0295     1.0812     2.5069 
   H  21    1.5967     6.1176     2.1943     3.1512     3.5889     3.8917 
   H  22    1.0812     5.3983     1.4332     2.4059     2.9561     3.1021 
   H  23    1.5200     5.8323     3.0634     3.1995     3.1879     4.1517 
   H  24    2.2900     6.7055     3.6200     4.0130     4.0601     4.9340 
   H  25    2.1114     6.6898     3.0634     3.8121     4.0750     4.6403 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    2.6457     2.6458     3.0000     0.0000 
   C  11    4.0000     4.3589     4.5826     1.7320     0.0000 
   C  12    4.5826     5.1962     5.2915     2.6457     1.0000     0.0000 
   H  13    2.5068     1.5967     2.3451     1.4156     3.1022     4.0507 
   H  14    2.5069     1.0812     2.0296     2.1830     3.8918     4.8282 
   H  15    1.0812     2.5069     2.0295     2.1829     3.1671     3.6167 
   H  16    1.5967     2.5068     2.3451     1.4155     2.4267     2.9898 
   H  17    0.6200     2.0295     1.0812     3.2657     4.5875     5.1245 
   H  18    2.3452     0.6200     1.5969     2.8114     4.5429     5.4395 
   H  19    2.0295     0.6200     1.0813     3.2657     4.9779     5.8077 
   H  20    0.6200     2.3452     1.5968     2.8113     3.9399     4.3997 
   H  21    4.5875     4.8281     5.1245     2.1828     0.6200     1.0813 
   H  22    3.9399     4.0506     4.3997     1.4155     0.6200     1.5968 
   H  23    4.1339     4.9156     4.9081     2.5121     1.1766     0.6200 
   H  24    5.0104     5.7415     5.7744     3.2379     1.6199     0.6200 
   H  25    5.0675     5.5322     5.7166     2.9083     1.1766     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.6463     2.9533     0.0000 
   H  16    2.1561     2.6463     0.7971     0.0000 
   H  17    3.0556     2.9499     1.5278     2.1652     0.0000 
   H  18    1.5278     0.7846     3.0557     2.9499     2.6463     0.0000 
   H  19    2.1652     1.5278     2.9499     3.0556     2.1561     0.7971 
   H  20    2.9499     3.0557     0.7846     1.5278     0.7971     2.9533 
   H  21    3.4641     4.2612     3.7809     3.0298     5.1826     4.9562 
   H  22    2.6670     3.4641     3.2390     2.4518     4.5499     4.1621 
   H  23    3.9245     4.6702     3.1224     2.5683     4.6468     5.2197 
   H  24    4.6496     5.4201     3.9970     3.4401     5.5225     6.0118 
   H  25    4.2641     5.0577     4.1450     3.4714     5.6300     5.7183 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.6463     0.0000 
   H  21    5.4479     4.5499     0.0000 
   H  22    4.6694     3.9767     0.7971     0.0000 
   H  23    5.5135     3.8966     1.5201     1.7880     0.0000 
   H  24    6.3469     4.7686     1.6309     2.2128     0.8768     0.0000 
   H  25    6.1506     4.9295     0.8924     1.6343     1.2399     0.8768 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.4505345103
   O   2   -0.2973014303
   O   3   -0.2262574594
   N   4   -0.2666322580
   C   5    0.0244759160
   C   6    0.0244759160
   C   7    0.0217878345
   C   8    0.0217878345
   C   9    0.1363390355
   C  10    0.4028728862
   C  11    0.0912525334
   C  12   -0.0305334432
   H  13    0.0469559261
   H  14    0.0469559261
   H  15    0.0469559261
   H  16    0.0469559261
   H  17    0.0356901101
   H  18    0.0356901101
   H  19    0.0356901101
   H  20    0.0356901101
   H  21    0.0695000356
   H  22    0.0695000356
   H  23    0.0262276432
   H  24    0.0262276432
   H  25    0.0262276432


BOND ANGLES
  10    1   11   C2   O3   C3    120.001
   5    4    6   C3  Nam   C3    120.001
   5    4   10   C3  Nam   C2    120.001
   6    4   10   C3  Nam   C2    119.998
   4    5    7  Nam   C3   C3    120.001
   4    5   15  Nam   C3   HC    160.002
   4    5   16  Nam   C3   HC     79.995
   7    5   15   C3   C3   HC     79.997
   7    5   16   C3   C3   HC    160.004
  15    5   16   HC   C3   HC     80.007
   4    6    8  Nam   C3   C3    119.998
   4    6   13  Nam   C3   HC     79.998
   4    6   14  Nam   C3   HC    160.005
   8    6   13   C3   C3   HC    160.004
   8    6   14   C3   C3   HC     79.997
  13    6   14   HC   C3   HC     80.007
   5    7    9   C3   C3   C2    120.001
   5    7   17   C3   C3   HC    160.004
   5    7   20   C3   C3   HC     79.997
   9    7   17   C2   C3   HC     79.995
   9    7   20   C2   C3   HC    160.002
  17    7   20   HC   C3   HC     80.007
   6    8    9   C3   C3   C2    119.998
   6    8   18   C3   C3   HC     79.997
   6    8   19   C3   C3   HC    160.004
   9    8   18   C2   C3   HC    160.005
   9    8   19   C2   C3   HC     79.998
  18    8   19   HC   C3   HC     80.007
   2    9    7   O2   C2   C3    120.001
   2    9    8   O2   C2   C3    119.998
   7    9    8   C3   C2   C3    120.001
   1   10    3   O3   C2   O2    120.001
   1   10    4   O3   C2  Nam    120.001
   3   10    4   O2   C2  Nam    119.998
   1   11   12   O3   C3   C3    120.001
   1   11   21   O3   C3   HC    159.996
   1   11   22   O3   C3   HC     79.997
  12   11   21   C3   C3   HC     80.004
  12   11   22   C3   C3   HC    160.002
  21   11   22   HC   C3   HC     79.999
  11   12   23   C3   C3   HC     90.001
  11   12   24   C3   C3   HC    179.974
  11   12   25   C3   C3   HC     89.999
  23   12   24   HC   C3   HC     90.000
  23   12   25   HC   C3   HC    179.974
  24   12   25   HC   C3   HC     90.000


TORSION ANGLES
  11    1   10    3      0.026
  11    1   10    4    179.974
  10    1   11   12    179.974
  10    1   11   21      0.026
  10    1   11   22      0.026
   6    4    5    7      0.026
   6    4    5   15    179.974
   6    4    5   16    179.974
  10    4    5    7    179.974
  10    4    5   15      0.026
  10    4    5   16      0.026
   5    4    6    8      0.026
   5    4    6   13    179.974
   5    4    6   14    179.974
  10    4    6    8    179.974
  10    4    6   13      0.026
  10    4    6   14      0.026
   5    4   10    1      0.026
   5    4   10    3    179.974
   6    4   10    1    179.974
   6    4   10    3      0.026
   4    5    7    9      0.026
   4    5    7   17    179.974
   4    5    7   20    179.974
  15    5    7    9    179.974
  15    5    7   17      0.026
  15    5    7   20      0.026
  16    5    7    9    179.974
  16    5    7   17      0.026
  16    5    7   20      0.026
   4    6    8    9      0.026
   4    6    8   18    179.974
   4    6    8   19    179.974
  13    6    8    9    179.974
  13    6    8   18      0.026
  13    6    8   19      0.026
  14    6    8    9    179.974
  14    6    8   18      0.026
  14    6    8   19      0.026
   5    7    9    2    179.974
   5    7    9    8      0.026
  17    7    9    2      0.026
  17    7    9    8    179.974
  20    7    9    2      0.026
  20    7    9    8    179.974
   6    8    9    2    179.974
   6    8    9    7      0.026
  18    8    9    2      0.026
  18    8    9    7    179.974
  19    8    9    2      0.026
  19    8    9    7    179.974
   1   11   12   23      0.026
   1   11   12   24    179.974
   1   11   12   25    179.974
  21   11   12   23    179.974
  21   11   12   24      0.026
  21   11   12   25      0.026
  22   11   12   23    179.974
  22   11   12   24      0.026
  22   11   12   25      0.026