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methyl (3R)-4-oxopiperidin-1-ium-3-carboxylate
methyl (3R)-4-oxopiperidin-1-ium-3-carboxylate ID: AN-40262
CAS:56026-52-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1[C@@H](C[NH2+]CC1)C(=O)OC	6931277
FORMULA: C7H12NO3+
MASS: 158.1751
EXACT MASS: 158.0817182
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7321     1.7320     0.0000 
   N   4    3.0000     3.0000     3.4641     0.0000 
   C   5    1.7320     1.7321     1.7321     1.7320     0.0000 
   C   6    2.6457     2.0000     2.6458     1.0000     1.0000     0.0000 
   C   7    2.6457     3.6055     3.6056     1.0000     2.0000     1.7320 
   C   8    1.7320     3.4641     3.0000     1.7320     1.7320     2.0000 
   C   9    1.0000     2.6458     2.0000     2.0000     1.0000     1.7320 
   C  10    2.0000     1.0000     1.0000     2.6458     1.0001     1.7321 
   C  11    3.6055     1.0000     2.0000     4.0000     2.6458     3.0000 
   H  12    1.2346     1.8397     1.2347     2.2901     0.6200     1.6200 
   H  13    2.8114     1.4332     2.4060     1.5967     1.0813     0.6200 
   H  14    3.2657     2.1943     3.1512     1.0813     1.5967     0.6200 
   H  15    3.5506     3.5506     4.0842     0.6201     2.3521     1.5679 
   H  16    3.5506     3.0635     3.8122     0.6201     2.1115     1.1766 
   H  17    3.2657     4.0024     4.1713     1.0813     2.5068     2.0295 
   H  18    2.8114     4.1713     4.0024     1.5967     2.5068     2.3451 
   H  19    2.1829     4.0761     3.5889     2.0295     2.3451     2.5068 
   H  20    1.4156     3.7221     2.9562     2.3451     2.0295     2.5068 
   H  21    3.1879     1.1766     1.4955     4.0477     2.5121     3.0634 
   H  22    4.0601     1.6199     2.3715     4.6200     3.2380     3.6200 
   H  23    4.0751     1.1766     2.5558     4.0477     2.9083     3.0634 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    3.0000     2.6458     1.7321     0.0000 
   C  11    4.5826     4.3589     3.4641     1.7320     0.0000 
   H  12    2.3715     1.8396     0.8743     0.8744     2.6009     0.0000 
   H  13    2.3451     2.5068     2.0296     1.4156     2.4267     1.6310 
   H  14    2.0295     2.5068     2.3451     2.1829     3.1671     2.2128 
   H  15    1.1766     2.1115     2.5559     3.2568     4.5475     2.9056 
   H  16    1.5679     2.3521     2.5559     2.9084     4.0478     2.7146 
   H  17    0.6200     1.5967     2.3451     3.4978     4.9969     2.9379 
   H  18    0.6200     1.0813     2.0296     3.4978     5.1332     2.7884 
   H  19    1.0812     0.6200     1.5968     3.2657     4.9779     2.4530 
   H  20    1.5967     0.6200     1.0813     2.8114     4.5430     1.9445 
   H  21    4.5067     4.1517     3.1995     1.5200     0.6200     2.3258 
   H  22    5.1927     4.9339     4.0130     2.2900     0.6200     3.1408 
   H  23    4.7390     4.6402     3.8121     2.1114     0.6201     2.9814 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    2.1218     1.4606     0.0000 
   H  16    1.6343     0.8924     0.6200     0.0000 
   H  17    2.6463     2.1562     0.8924     1.4606     0.0000 
   H  18    2.9532     2.6463     1.6343     2.1218     0.7970     0.0000 
   H  19    3.0557     2.9499     2.2546     2.6295     1.5278     0.7847 
   H  20    2.9499     3.0557     2.7299     2.9646     2.1652     1.5279 
   H  21    2.5566     3.3424     4.6313     4.1878     4.9773     5.0165 
   H  22    3.0448     3.7773     5.1662     4.6614     5.6144     5.7360 
   H  23    2.4516     3.1076     4.5475     4.0000     5.0924     5.3199 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    4.7701     4.2565     0.0000 
   H  22    5.5539     5.0842     0.8768     0.0000 
   H  23    5.2512     4.8916     1.2400     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.2961282275
   O   2   -0.4673032156
   O   3   -0.2498486805
   N   4    0.2281852394
   C   5    0.1538374535
   C   6   -0.0134746838
   C   7   -0.0267973618
   C   8    0.0469850017
   C   9    0.1572426770
   C  10    0.3224216159
   C  11    0.0816793037
   H  12    0.0545746101
   H  13    0.0825976675
   H  14    0.0825976675
   H  15    0.2013842470
   H  16    0.2013842470
   H  17    0.0817790347
   H  18    0.0817790347
   H  19    0.0394207497
   H  20    0.0394207497
   H  21    0.0660876233
   H  22    0.0660876233
   H  23    0.0660876233


BOND ANGLES
  10    2   11   C2   O3   C3    119.999
   6    4    7   C3  N3+   C3    119.999
   6    4   15   C3  N3+   HC    149.998
   6    4   16   C3  N3+   HC     90.004
   7    4   15   C3  N3+   HC     90.004
   7    4   16   C3  N3+   HC    149.998
  15    4   16   HC  N3+   HC     59.994
   6    5    9   C3   C3   C2    120.001
   6    5   10   C3   C3   C2    119.998
   6    5   12   C3   C3   HC    179.974
   9    5   10   C2   C3   C2    120.001
   9    5   12   C2   C3   HC     59.999
  10    5   12   C2   C3   HC     60.002
   4    6    5  N3+   C3   C3    120.001
   4    6   13  N3+   C3   HC    159.993
   4    6   14  N3+   C3   HC     80.004
   5    6   13   C3   C3   HC     80.006
   5    6   14   C3   C3   HC    159.996
  13    6   14   HC   C3   HC     79.990
   4    7    8  N3+   C3   C3    120.001
   4    7   17  N3+   C3   HC     80.004
   4    7   18  N3+   C3   HC    159.993
   8    7   17   C3   C3   HC    159.996
   8    7   18   C3   C3   HC     80.006
  17    7   18   HC   C3   HC     79.990
   7    8    9   C3   C3   C2    120.001
   7    8   19   C3   C3   HC     79.997
   7    8   20   C3   C3   HC    159.996
   9    8   19   C2   C3   HC    160.002
   9    8   20   C2   C3   HC     80.004
  19    8   20   HC   C3   HC     79.999
   1    9    5   O2   C2   C3    120.001
   1    9    8   O2   C2   C3    120.001
   5    9    8   C3   C2   C3    119.999
   2   10    3   O3   C2   O2    120.001
   2   10    5   O3   C2   C3    120.001
   3   10    5   O2   C2   C3    119.998
   2   11   21   O3   C3   HC     89.999
   2   11   22   O3   C3   HC    179.974
   2   11   23   O3   C3   HC     89.996
  21   11   22   HC   C3   HC     90.000
  21   11   23   HC   C3   HC    179.974
  22   11   23   HC   C3   HC     90.005


TORSION ANGLES
  11    2   10    3      0.026
  11    2   10    5    179.974
  10    2   11   21      0.026
  10    2   11   22      0.026
  10    2   11   23    179.974
   7    4    6    5      0.026
   7    4    6   13    179.974
   7    4    6   14    179.974
  15    4    6    5    179.974
  15    4    6   13      0.026
  15    4    6   14      0.026
  16    4    6    5    179.974
  16    4    6   13      0.026
  16    4    6   14      0.026
   6    4    7    8      0.026
   6    4    7   17    179.974
   6    4    7   18    179.974
  15    4    7    8    179.974
  15    4    7   17      0.026
  15    4    7   18      0.026
  16    4    7    8    179.974
  16    4    7   17      0.026
  16    4    7   18      0.026
   9    5    6    4      0.026
   9    5    6   13    179.974
   9    5    6   14    179.974
  10    5    6    4    179.974
  10    5    6   13      0.026
  10    5    6   14      0.026
  12    5    6    4    180.000
  12    5    6   13    180.000
  12    5    6   14    180.000
   6    5    9    1    179.974
   6    5    9    8      0.026
  10    5    9    1      0.026
  10    5    9    8    179.974
  12    5    9    1      0.026
  12    5    9    8    179.974
   6    5   10    2      0.026
   6    5   10    3    179.974
   9    5   10    2    179.974
   9    5   10    3      0.026
  12    5   10    2    179.974
  12    5   10    3      0.026
   4    7    8    9      0.026
   4    7    8   19    179.974
   4    7    8   20    179.974
  17    7    8    9    179.974
  17    7    8   19      0.026
  17    7    8   20      0.026
  18    7    8    9    179.974
  18    7    8   19      0.026
  18    7    8   20      0.026
   7    8    9    1    179.974
   7    8    9    5      0.026
  19    8    9    1      0.026
  19    8    9    5    179.974
  20    8    9    1      0.026
  20    8    9    5    179.974


CHIRAL ATOMS
  20    8    9    5    179.974