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(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetic acid (R)-alpha-methylbenzenemethanamine salt
(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetic acid (R)-alpha-methylbenzenemethanamine salt ID: API-28988
CAS:102916-46-1
Supplier:APIchem

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SMILES:CC[C@H](N1CCCC1=O)C(=O)O	ChemMol.com
FORMULA: C8H13NO3
MASS: 171.1937
EXACT MASS: 171.0895433
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4290     0.8250     0.0000 
   N   4    2.1828     1.4290     0.8250     0.0000 
   C   5    2.8981     2.2082     1.4701     0.8250     0.0000 
   C   6    3.5175     2.7488     2.1348     1.3349     0.8251     0.0000 
   C   7    3.3458     2.5252     2.1348     1.3349     1.3349     0.8250 
   C   8    2.5478     1.7230     1.4702     0.8250     1.3349     1.3350 
   O   9    2.4082     1.6424     1.7949     1.4702     2.1348     2.1348 
   C  10    1.6500     1.4289     0.8249     1.4289     1.7230     2.5252 
   O  11    2.4750     2.1827     1.4289     1.6500     1.5152     2.3282 
   O  12    1.4289     1.6500     1.4289     2.1827     2.5478     3.3457 

              C   7      C   8      O   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8251     0.0000 
   O   9    1.4702     0.8250     0.0000 
   C  10    2.7487     2.2082     2.6167     0.0000 
   O  11    2.7889     2.4720     3.0681     0.8250     0.0000 
   O  12    3.5175     2.8981     3.1542     0.8250     1.4290     0.0000 




ATOMIC CHARGES
   C   1    0.0023550102
   C   2    0.0314657097
   C   3    0.1789760575
   N   4   -0.2713077038
   C   5    0.0943798175
   C   6    0.0310726034
   C   7    0.0870503342
   C   8    0.2260422143
   O   9   -0.2748579470
   C  10    0.3824572873
   O  11   -0.2438166917
   O  12   -0.2438166917


BOND ANGLES
   1    2    3   C3   C3   C3    119.999
   2    3    4   C3   C3  Nam    119.999
   2    3   10   C3   C3  Cac    119.999
   4    3   10  Nam   C3  Cac    120.002
   3    4    5   C3  Nam   C3    126.000
   3    4    8   C3  Nam   C2    125.996
   5    4    8   C3  Nam   C2    108.003
   4    5    6  Nam   C3   C3    108.005
   5    6    7   C3   C3   C3    107.996
   6    7    8   C3   C3   C2    108.002
   4    8    7  Nam   C2   C3    107.994
   7    8    9   C3   C2   O2    126.000
   4    8    9  Nam   C2   O2    126.006
   3   10   11   C3  Cac O.co2    119.999
   3   10   12   C3  Cac O.co2    120.002
  11   10   12 O.co2  Cac O.co2    119.999


TORSION ANGLES
   1    2    3    4    179.974
   1    2    3   10      0.026
   2    3    4    5    179.974
   2    3    4    8      0.026
  10    3    4    5      0.026
  10    3    4    8    179.974
   3    4    5    6    179.974
   8    4    5    6      0.026
   4    5    6    7      0.026
   5    6    7    8      0.026
   6    7    8    4      0.026
   6    7    8    9    179.974
   3    4    8    7    179.974
   3    4    8    9      0.026
   5    4    8    7      0.026
   5    4    8    9    179.974
   2    3   10   11    179.974
   2    3   10   12      0.026
   4    3   10   11      0.026
   4    3   10   12    179.974


CHIRAL ATOMS
   4    3   10   12    179.974