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1-Oxo-7-aza-spiro[3.5]nonane-7-carboxylic acid tert-butyl ester
1-Oxo-7-aza-spiro[3.5]nonane-7-carboxylic acid tert-butyl ester
ID: BP-11797
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC2(C(=O)CC2)CC1)OC(C)(C)C	
FORMULA: C13H21NO3
MASS: 239.3107
EXACT MASS: 239.1521435
INTERATOMIC DISTANCES

              C   1      N   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   C   3    1.7468     1.2000     0.0000 
   O   4    0.5975     1.0375     2.2375     0.0000 
   C   5    2.1494     1.6797     0.6010     2.6962     0.0000 
   O   6    0.6000     1.0398     1.9419     1.0378     2.1977     0.0000 
   C   7    0.8500     0.6011     1.0399     1.4354     1.3285     0.9041 
   C   8    1.1608     0.6010     1.0398     1.4353     1.6279     1.6408 
   C   9    1.4379     1.0399     0.6011     2.0063     0.7313     1.4705 
   C  10    1.6408     1.0398     0.6010     2.0063     1.1917     2.0093 
   C  11    2.2650     1.6797     0.6010     2.6962     0.8500     2.5219 
   C  12    1.1056     1.6240     2.8209     0.5994     3.2530     1.3256 
   O  13    2.2637     1.9191     1.1058     2.8515     0.5959     2.1492 
   C  14    2.5882     2.0500     0.8500     3.0875     0.6010     2.7238 
   C  15    1.4454     2.0321     3.1890     1.1084     3.5505     1.4139 
   C  16    1.5451     1.9507     3.1377     0.9510     3.6282     1.8821 
   C  17    0.8039     1.4032     2.5336     0.6655     2.8864     0.7818 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0417     0.0000 
   C   9    0.6000     1.2021     0.0000 
   C  10    1.2021     0.6000     1.0417     0.0000 
   C  11    1.6280     1.3285     1.1918     0.7313     0.0000 
   C  12    1.9515     2.0321     2.5433     2.6056     3.2930     0.0000 
   O  13    1.4162     2.0328     0.8807     1.7037     1.4459     3.3556 
   C  14    1.8259     1.8259     1.2625     1.2624     0.6010     3.6699 
   C  15    2.2220     2.5187     2.8209     3.0600     3.7086     0.6010 
   C  16    2.3862     2.2223     2.9520     2.8211     3.5423     0.5975 
   C  17    1.5580     1.9334     2.1569     2.4419     3.0661     0.5975 

              O  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    1.1058     0.0000 
   C  15    3.5586     4.0237     0.0000 
   C  16    3.8023     3.9832     1.0375     0.0000 
   C  17    2.9057     3.3636     0.6641     1.1926     0.0000 



ATOMIC CHARGES
   C   1    0.4046425560
   N   2   -0.2459999586
   C   3    0.0552284847
   O   4   -0.4417880823
   C   5    0.1499770006
   O   6   -0.2261970639
   C   7    0.0971447035
   C   8    0.0971447035
   C   9    0.0285985102
   C  10    0.0285985102
   C  11    0.0147774802
   C  12    0.1378299069
   O  13   -0.2960823671
   C  14    0.0649010599
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.0437415187


BOND ANGLES
   2    1    4  Nam   C2   O3    119.917
   2    1    6  Nam   C2   O2    119.944
   4    1    6   O3   C2   O2    120.140
   1    2    7   C2  Nam   C3     89.995
   1    2    8   C2  Nam   C3    149.887
   7    2    8   C3  Nam   C3    120.118
   5    3    9   C2   C3   C3     74.939
   9    3   11   C3   C3   C3    164.939
   9    3   10   C3   C3   C3    120.118
   5    3   11   C2   C3   C3     90.000
   5    3   10   C2   C3   C3    164.944
  10    3   11   C3   C3   C3     74.944
   1    4   12   C2   O3   C3    134.952
   3    5   13   C3   C2   O2    135.000
   3    5   14   C3   C2   C3     90.000
  13    5   14   O2   C2   C3    135.000
   2    7    9  Nam   C3   C3    119.939
   2    8   10  Nam   C3   C3    119.944
   3    9    7   C3   C3   C3    119.939
   3   10    8   C3   C3   C3    119.944
   3   11   14   C3   C3   C3     90.000
   4   12   15   O3   C3   C3    134.852
   4   12   16   O3   C3   C3    105.232
   4   12   17   O3   C3   C3     67.559
  15   12   16   C3   C3   C3    119.917
  15   12   17   C3   C3   C3     67.293
  16   12   17   C3   C3   C3    172.790
   5   14   11   C2   C3   C3     90.000


TORSION ANGLES
   7    2    1    4    179.974
   7    2    1    6      0.026
   8    2    1    4      0.026
   8    2    1    6    179.974
   5    3    9    7    179.974
  11    3    9    7    179.974
  10    3    9    7      0.026
  12    4    1    2    179.974
  12    4    1    6      0.026
  13    5    3    9      0.026
  13    5    3   11    179.974
  13    5    3   10    179.974
  14    5    3    9    179.974
  14    5    3   11      0.026
  14    5    3   10      0.026
   9    7    2    1    179.974
   9    7    2    8      0.026
  10    8    2    1    179.974
  10    8    2    7      0.026
   3    9    7    2      0.026
   3   10    8    2      0.026
  14   11    3    9      0.026
  14   11    3    5      0.026
  14   11    3   10    179.974
  15   12    4    1      0.026
  16   12    4    1    179.974
  17   12    4    1      0.026
  11   14    5    3      0.026
  11   14    5   13    179.974
   8   10    3    9      0.026
   8   10    3    5    179.974
   8   10    3   11    179.974
   3   11   14    5      0.026