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1-(tert-butoxycarbonyl)piperidine-2,6-dicarboxylic acid
1-(tert-butoxycarbonyl)piperidine-2,6-dicarboxylic acid
ID: BP-11916
Supplier:BroadPharm

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SMILES:C1C(N(C(CC1)C(=O)O)C(=O)OC(C)(C)C)C(=O)O	
FORMULA: C12H19NO6
MASS: 273.2824
EXACT MASS: 273.1212373
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5874     1.0392     0.6000     1.0392     1.5874     1.8000 
   O   8    2.0784     1.5874     1.0392     1.2000     1.8000     2.1633 
   C   9    2.6153     2.0784     1.5874     1.8000     2.4000     2.7495 
   O  10    1.7990     1.1990     1.0375     1.5855     2.0767     2.1619 
   C  11    2.7489     2.1628     1.7990     2.1619     2.7482     2.9990 
   C  12    3.1159     2.6134     2.0767     2.1619     2.7482     3.1734 
   C  13    2.6150     2.1627     1.5870     1.5878     2.1639     2.6155 
   C  14    1.0402     0.5996     1.0375     1.5861     1.7995     1.5879 
   O  15    0.6006     0.5964     1.1964     1.5849     1.5865     1.2006 
   O  16    1.2010     0.6010     0.6005     1.2005     1.5882     1.5884 
   C  17    1.7995     1.5860     1.0374     0.5995     1.0401     1.5878 
   O  18    1.5864     1.5848     1.1963     0.5963     0.6005     1.2005 
   O  19    1.5882     1.2005     0.6005     0.6010     1.2010     1.5884 

              C   7      O   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   O  10    0.5979     1.0374     1.1989     0.0000 
   C  11    1.1990     1.0375     0.5979     1.0392     0.0000 
   C  12    1.5855     1.0375     0.5979     1.7968     1.0356     0.0000 
   C  13    1.1989     0.5989     0.5979     1.5843     1.1959     0.5980 
   C  14    1.1975     1.7974     2.1606     1.0366     2.0758     2.7448 
   O  15    1.5831     2.1592     2.6109     1.5826     2.6106     3.1686 
   O  16    0.5995     1.1995     1.5867     0.5980     1.5861     2.1606 
   C  17    1.1974     1.0365     1.5849     1.7953     2.0740     1.7969 
   O  18    1.5831     1.5829     2.1588     2.1571     2.6091     2.3948 
   O  19    0.5995     0.5990     1.1990     1.1974     1.5850     1.5850 

              C  13      C  14      O  15      O  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.3964     0.0000 
   O  15    2.7448     0.5979     0.0000 
   O  16    1.7984     0.5980     1.0356     0.0000 
   C  17    1.1989     2.0749     2.1593     1.5854     0.0000 
   O  18    1.7968     2.1593     2.0749     1.7968     0.5979     0.0000 
   O  19    1.0383     1.5855     1.7969     1.0392     0.5979     1.0356 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.0316369658
   C   2    0.1819804637
   N   3   -0.2281839751
   C   4    0.1819804637
   C   5    0.0316369658
   C   6    0.0045722616
   C   7    0.4054191208
   O   8   -0.4417749912
   C   9    0.1378301111
   O  10   -0.2261759556
   C  11    0.0437415195
   C  12    0.0437415195
   C  13    0.0437415195
   C  14    0.3825575620
   O  15   -0.2438152783
   O  16   -0.2438152783
   C  17    0.3825575620
   O  18   -0.2438152783
   O  19   -0.2438152783


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3  Nam    120.001
   1    2   14   C3   C3  Cac    120.256
   3    2   14  Nam   C3  Cac    119.744
   2    3    4   C3  Nam   C3    119.999
   2    3    7   C3  Nam   C2    120.001
   4    3    7   C3  Nam   C2    120.001
   3    4    5  Nam   C3   C3    120.001
   3    4   17  Nam   C3  Cac    119.739
   5    4   17   C3   C3  Cac    120.261
   4    5    6   C3   C3   C3    120.001
   1    6    5   C3   C3   C3    119.999
   3    7   10  Nam   C2   O2    120.004
   8    7   10   O3   C2   O2    119.995
   3    7    8  Nam   C2   O3    120.001
   7    8    9   C2   O3   C3    120.001
   8    9   11   O3   C3   C3    120.004
   8    9   12   O3   C3   C3    120.004
   8    9   13   O3   C3   C3     59.996
  11    9   12   C3   C3   C3    119.992
  11    9   13   C3   C3   C3    179.974
  12    9   13   C3   C3   C3     60.008
   2   14   15   C3  Cac O.co2     59.744
   2   14   16   C3  Cac O.co2     60.247
  15   14   16 O.co2  Cac O.co2    119.991
   4   17   18   C3  Cac O.co2     59.739
   4   17   19   C3  Cac O.co2     60.256
  18   17   19 O.co2  Cac O.co2    119.996


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


CHIRAL ATOMS
   3    7    8    9    179.974
   3    7    8    9    179.974