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ethyl 3-oxoquinuclidine-2-carboxylate

ethyl 3-oxoquinuclidine-2-carboxylate ID: BBC/377
CAS:34286-16-3
Supplier:Aronis

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SMILES:C1CN2C(C(=O)C1CC2)C(=O)OCC	
FORMULA: C10H15NO3
MASS: 197.2310
EXACT MASS: 197.1051933
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8916     0.0000 
   N   3    1.5504     0.9061     0.0000 
   C   4    1.8200     1.5866     0.9098     0.0000 
   C   5    1.5866     1.8200     1.5525     0.8916     0.0000 
   C   6    0.9123     1.5611     1.7875     1.5633     0.9159     0.0000 
   C   7    0.4268     0.9224     1.3157     1.4257     1.1678     0.6425 
   C   8    0.8125     0.4548     0.7379     1.1896     1.3669     1.2147 
   O   9    2.3998     2.7115     2.3719     1.5454     0.8916     1.5665 
   C  10    2.7296     2.4151     1.5795     0.9097     1.5638     2.4002 
   O  11    3.2717     2.7320     1.8261     1.5757     2.3923     3.1389 
   O  12    3.2892     3.1623     2.4095     1.5758     1.8170     2.7329 
   C  13    4.1761     3.9747     3.1553     2.4070     2.7267     3.6426 
   C  14    4.8260     4.7380     3.9685     3.1514     3.2823     4.1784 

              C   7      C   8      O   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6293     0.0000 
   O   9    2.0050     2.2585     0.0000 
   C  10    2.3336     2.0641     1.8008     0.0000 
   O  11    2.9286     2.4994     2.7105     0.9097     0.0000 
   O  12    2.8655     2.7574     1.5737     0.9098     1.5758     0.0000 
   C  13    3.7559     3.5960     2.4112     1.5758     1.8195     0.9097 
   C  14    4.3993     4.3309     2.7441     2.4070     2.7293     1.5757 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.9097     0.0000 



ATOMIC CHARGES
   C   1    0.0247752341
   C   2    0.0733358298
   N   3   -0.2590418654
   C   4    0.2154835920
   C   5    0.1756222625
   C   6    0.0623442224
   C   7    0.0247752341
   C   8    0.0733358298
   O   9   -0.2940688968
   C  10    0.3389530476
   O  11   -0.2481163129
   O  12   -0.4472814814
   C  13    0.2086122854
   C  14    0.0512710188


BOND ANGLES
   2    1    6   C3   C3   C3    119.859
   1    2    3   C3   C3   N3    119.173
   2    3    8   C3   N3   C3     29.948
   4    3    8   C3   N3   C3     91.834
   2    3    4   C3   N3   C3    121.783
   3    4   10   N3   C3   C2    120.473
   5    4   10   C2   C3   C2    120.483
   3    4    5   N3   C3   C2    119.044
   4    5    9   C3   C2   O2    120.139
   6    5    9   C3   C2   O2    120.133
   4    5    6   C3   C2   C3    119.728
   1    6    7   C3   C3   C3     24.945
   5    6    7   C2   C3   C3     95.469
   1    6    5   C3   C3   C2    120.414
   6    7    8   C3   C3   C3    145.568
   3    8    7   N3   C3   C3    148.357
   4   10   11   C3   C2   O2    120.004
   4   10   12   C3   C2   O3    119.996
  11   10   12   O2   C2   O3    119.999
  10   12   13   C2   O3   C3    120.002
  12   13   14   O3   C3   C3    119.999


TORSION ANGLES
   1    6    7    8    179.974
   5    6    7    8      0.026
   6    1    2    3      0.026
   2    3    8    7    179.974
   4    3    8    7      0.026
   3    8    7    6      0.026
   2    1    6    7      0.026
   2    1    6    5      0.026
   1    2    3    8      0.026
   1    2    3    4      0.026
   3    4   10   11      0.026
   3    4   10   12    179.974
   5    4   10   11    179.974
   5    4   10   12      0.026
   8    3    4   10    179.974
   8    3    4    5      0.026
   2    3    4   10    179.974
   2    3    4    5      0.026
  10    4    5    9      0.026
  10    4    5    6    179.974
   3    4    5    9    179.974
   3    4    5    6      0.026
   4   10   12   13    179.974
  11   10   12   13      0.026
   9    5    6    7    179.974
   9    5    6    1    179.974
   4    5    6    7      0.026
   4    5    6    1      0.026
  10   12   13   14    179.974


CHIRAL ATOMS
  10   12   13   14    179.974
  10   12   13   14    179.974
  10   12   13   14    179.974