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(S)-Pyrrolidin-2-ylacetic acid tert-butyl ester
(S)-Pyrrolidin-2-ylacetic acid tert-butyl ester ID: API-28786
CAS:104553-43-7
Supplier:APIchem

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SMILES:C(=O)(C[C@H]1NCCC1)OC(C)(C)C	ChemMol.com
FORMULA: C10H19NO2
MASS: 185.2634
EXACT MASS: 185.1415789
INTERATOMIC DISTANCES

              C   1      C   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   O   3    1.5230     2.6379     0.0000 
   O   4    1.5230     2.6379     2.6379     0.0000 
   N   5    4.0766     2.7140     4.5635     5.3501     0.0000 
   C   6    2.6379     1.5230     3.0460     4.0294     1.5230     0.0000 
   C   7    3.1809     2.7140     2.7971     4.7035     2.4643     1.5230 
   C   8    4.6617     3.9409     4.2980     6.1764     2.4642     2.4643 
   C   9    5.0743     3.9410     5.1486     6.4935     1.5230     2.4644 
   C  10    2.6379     4.0295     3.0460     1.5230     6.6959     5.2758 
   C  11    4.0294     5.2758     4.5689     2.6379     7.9874     6.6385 
   C  12    4.0294     5.4912     4.0294     3.0460     8.1046     6.6385 
   C  13    3.0460     4.5690     2.6379     2.6379     7.0030     5.4912 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5231     0.0000 
   C   9    2.4643     1.5230     0.0000 
   C  10    5.6421     7.1629     7.7034     0.0000 
   C  11    7.1271     8.6418     9.0949     1.5230     0.0000 
   C  12    6.7958     8.3128     9.0086     1.5230     1.5230     0.0000 
   C  13    5.4350     6.9317     7.7525     1.5230     2.6379     1.5230 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.3181903662
   C   2    0.1268499916
   O   3   -0.2500565517
   O   4   -0.4557119132
   N   5   -0.2188911928
   C   6    0.0839290988
   C   7    0.0194330705
   C   8    0.0202476685
   C   9    0.0887056049
   C  10    0.1362523211
   C  11    0.0436838454
   C  12    0.0436838454
   C  13    0.0436838454


BOND ANGLES
   2    1    3   C3   C2   O2    119.999
   2    1    4   C3   C2   O3    120.000
   3    1    4   O2   C2   O3    120.001
   1    2    6   C2   C3   C3    120.000
   1    4   10   C2   O3   C3    120.000
   6    5    9   C3   N3   C3    108.004
   5    6    7   N3   C3   C3    107.997
   2    6    5   C3   C3   N3    126.002
   2    6    7   C3   C3   C3    126.001
   6    7    8   C3   C3   C3    107.997
   7    8    9   C3   C3   C3    108.004
   5    9    8   N3   C3   C3    107.998
  11   10   13   C3   C3   C3    120.001
  11   10   12   C3   C3   C3     60.002
   4   10   11   O3   C3   C3    120.000
  12   10   13   C3   C3   C3     59.999
   4   10   13   O3   C3   C3    119.999
   4   10   12   O3   C3   C3    179.974


TORSION ANGLES
   3    1    2    6      0.026
   4    1    2    6    179.974
   2    1    4   10    179.974
   3    1    4   10      0.026
   9    5    6    7      0.026
   9    5    6    2    179.974
   5    6    7    8      0.026
   2    6    7    8    179.974
   6    7    8    9      0.026
   7    8    9    5      0.026
   6    5    9    8      0.026
   5    6    2    1    179.974
   7    6    2    1      0.026
   1    4   10   11    179.974
   1    4   10   13      0.026
   1    4   10   12      0.026


CHIRAL ATOMS
   1    4   10   12      0.026