Sign In Join Free

Products Information

(2S,4R)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
(2S,4R)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
ID: BP-11836
Supplier:BroadPharm

Get a quote


SMILES:N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@H](C1)O	
FORMULA: C11H19NO5
MASS: 245.2723
EXACT MASS: 245.1263227
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.5975     1.0378     0.0000 
   C   4    1.0375     1.1985     0.6010     0.0000 
   O   5    1.0341     0.5954     1.1958     1.0362     0.0000 
   C   6    0.9718     1.5393     0.5998     1.0951     1.7874     0.0000 
   C   7    0.6018     1.0987     0.9681     1.5374     1.6175     0.9706 
   O   8    1.0398     0.6010     1.5863     1.7995     1.0375     2.0089 
   C   9    0.9717     1.5634     0.9706     1.5634     1.9815     0.6032 
   O  10    1.1964     1.0375     1.0362     0.5958     0.6010     1.6161 
   C  11    1.5825     1.0341     1.7958     1.5839     0.6000     2.3864 
   O  12    1.5870     1.7996     1.0417     0.6011     1.5859     1.3025 
   O  13    1.4429     1.9855     1.5601     2.1573     2.4771     1.1741 
   C  14    1.5805     1.1929     1.5825     1.1958     0.5975     2.1787 
   C  15    2.0684     1.5774     2.1546     1.7917     1.0342     2.7540 
   C  16    1.7917     1.1917     2.1546     2.0704     1.0342     2.7083 
   C  17    2.0792     2.1640     1.5910     1.0417     1.8011     1.9029 

              C   7      O   8      C   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.3064     0.0000 
   C   9    0.5969     1.8769     0.0000 
   O  10    1.7889     1.5877     1.9827     0.0000 
   C  11    2.1299     1.1964     2.5498     1.0398     0.0000 
   O  12    2.0069     2.4006     1.8785     1.0362     2.0761     0.0000 
   O  13    0.8894     2.1593     0.5975     2.5492     3.0118     2.4693 
   C  14    2.1790     1.5821     2.4771     0.6000     0.5975     1.5853 
   C  15    2.6476     1.7918     3.0080     1.1959     0.5954     2.1566 
   C  16    2.2407     1.0326     2.7493     1.5832     0.5954     2.6084 
   C  17    2.5571     2.7514     2.4730     1.2000     2.1631     0.6010 

              O  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    3.0098     0.0000 
   C  15    3.5113     0.5959     0.0000 
   C  16    3.1259     1.1929     1.0334     0.0000 
   C  17    3.0663     1.5886     2.0746     2.7447     0.0000 



ATOMIC CHARGES
   N   1   -0.2345911590
   C   2    0.4051023462
   C   3    0.1798637041
   C   4    0.3355121083
   O   5   -0.4417808963
   C   6    0.0660444609
   C   7    0.1300421478
   O   8   -0.2261854834
   C   9    0.1740391954
   O  10   -0.2482583803
   C  11    0.1378300128
   O  12   -0.4432650920
   O  13   -0.2212339808
   C  14    0.0437415191
   C  15    0.0437415191
   C  16    0.0437415191
   C  17    0.2556564591


BOND ANGLES
   2    1    3   C2  Nam   C3    120.140
   2    1    7   C2  Nam   C3    132.198
   3    1    7   C3  Nam   C3    107.662
   1    2    5  Nam   C2   O3    119.790
   1    2    8  Nam   C2   O2    119.944
   5    2    8   O3   C2   O2    120.266
   1    3    4  Nam   C3   C2    119.917
   1    3    6  Nam   C3   C3    108.521
   4    3    6   C2   C3   C3    131.563
   3    4   10   C3   C2   O2    119.944
   3    4   12   C3   C2   O3    120.118
  10    4   12   O2   C2   O3    119.939
   2    5   11   C2   O3   C3    119.790
   3    6    9   C3   C3   C3    107.566
   1    7    9  Nam   C3   C3    108.313
   7    9   13   C3   C3   O3     96.254
   6    9    7   C3   C3   C3    107.939
   6    9   13   C3   C3   O3    155.807
   5   11   14   O3   C3   C3     59.860
   5   11   15   O3   C3   C3    119.799
   5   11   16   O3   C3   C3    119.799
  14   11   15   C3   C3   C3     59.938
  14   11   16   C3   C3   C3    179.659
  15   11   16   C3   C3   C3    120.403
   4   12   17   C2   O3   C3    120.118


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


CHIRAL ATOMS
  13    9    6    3    179.974
  13    9    6    3    179.974