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(3R,5S)-1-(tert-butoxycarbonyl)-5-(methoxycarbonyl)pyrrolidin-3-yl methanesulfonate
(3R,5S)-1-(tert-butoxycarbonyl)-5-(methoxycarbonyl)pyrrolidin-3-yl methanesulfonate
ID: BP-11819
Supplier:BroadPharm

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SMILES:N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@H](C1)OS(=O)(=O)C	
FORMULA: C12H21NO7S
MASS: 323.3626
EXACT MASS: 323.1038730
INTERATOMIC DISTANCES

              N   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   S   3    1.9855     2.5538     0.0000 
   C   4    0.5975     1.0378     1.9834     0.0000 
   C   5    0.9717     1.5634     1.0378     0.9706     0.0000 
   C   6    1.0375     1.1985     2.5523     0.6010     1.5634     0.0000 
   C   7    0.9718     1.5393     1.4743     0.5998     0.6032     1.0951 
   O   8    1.0341     0.5954     3.0118     1.1958     1.9815     1.0362 
   C   9    0.6018     1.0987     1.4717     0.9681     0.5969     1.5374 
   O  10    1.4429     1.9855     0.6000     1.5601     0.5975     2.1573 
   O  11    2.0133     2.6121     0.6004     1.8308     1.0601     2.3289 
   O  12    2.3923     2.9143     0.6004     2.4937     1.5235     3.0817 
   O  13    1.0398     0.6010     2.7573     1.5863     1.8769     1.7995 
   O  14    1.1964     1.0375     3.0122     1.0362     1.9827     0.5958 
   C  15    1.5825     1.0341     3.5673     1.7958     2.5498     1.5839 
   C  16    2.5538     3.1340     0.6000     2.4807     1.5865     3.0156 
   O  17    1.5870     1.7996     2.7563     1.0417     1.8785     0.6011 
   C  18    2.0684     1.5774     4.0422     2.1546     3.0080     1.7917 
   C  19    1.7917     1.1917     3.7123     2.1546     2.7493     2.0704 
   C  20    1.5805     1.1929     3.5148     1.5825     2.4771     1.1958 
   C  21    2.0792     2.1640     3.3560     1.5910     2.4730     1.0417 

              C   7      O   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.7874     0.0000 
   C   9    0.9706     1.6175     0.0000 
   O  10    1.1741     2.4771     0.8894     0.0000 
   O  11    1.2430     2.9778     1.6327     0.9542     0.0000 
   O  12    2.0328     3.4255     1.8174     0.9542     1.1584     0.0000 
   O  13    2.0089     1.0375     1.3064     2.1593     2.9329     3.0109 
   O  14    1.6161     0.6010     1.7889     2.5492     2.8586     3.4993 
   C  15    2.3864     0.6000     2.1299     3.0118     3.5654     3.9470 
   C  16    1.9205     3.5673     2.0642     1.2000     0.7284     0.7284 
   O  17    1.3025     1.5859     2.0069     2.4693     2.4100     3.3300 
   C  18    2.7540     1.0342     2.6476     3.5113     3.9775     4.4592 
   C  19    2.7083     1.0342     2.2407     3.1259     3.8026     4.0162 
   C  20    2.1787     0.5975     2.1790     3.0098     3.4128     3.9637 
   C  21    1.9029     1.8011     2.5571     3.0663     2.9942     3.9309 

              O  13      O  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.5877     0.0000 
   C  15    1.1964     1.0398     0.0000 
   C  16    3.3560     3.5169     4.1353     0.0000 
   O  17    2.4006     1.0362     2.0761     3.1332     0.0000 
   C  18    1.7918     1.1959     0.5954     4.5901     2.1566     0.0000 
   C  19    1.0326     1.5832     0.5954     4.3025     2.6084     1.0334 
   C  20    1.5821     0.6000     0.5975     4.0459     1.5853     0.5959 
   C  21    2.7514     1.2000     2.1631     3.7206     0.6010     2.0746 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.1929     0.0000 
   C  21    2.7447     1.5886     0.0000 



ATOMIC CHARGES
   N   1   -0.2346224959
   C   2    0.4051019806
   S   3    0.0956410914
   C   4    0.1798331381
   C   5    0.1670671026
   C   6    0.3355116755
   C   7    0.0652130146
   O   8   -0.4417808974
   C   9    0.1292123320
   O  10   -0.2250663911
   O  11   -0.1464294468
   O  12   -0.1464294468
   O  13   -0.2261854851
   O  14   -0.2482583823
   C  15    0.1378300128
   C  16    0.2097462747
   O  17   -0.4432650932
   C  18    0.0437415191
   C  19    0.0437415191
   C  20    0.0437415191
   C  21    0.2556564591


BOND ANGLES
   2    1    4   C2  Nam   C3    120.140
   2    1    9   C2  Nam   C3    132.198
   4    1    9   C3  Nam   C3    107.662
   1    2    8  Nam   C2   O3    119.790
   1    2   13  Nam   C2   O2    119.944
   8    2   13   O3   C2   O2    120.266
  10    3   11   O3  So2   O2    105.286
  10    3   12   O3  So2   O2    105.286
  10    3   16   O3  So2   C3    179.974
  11    3   12   O2  So2   O2    149.428
  11    3   16   O2  So2   C3     74.714
  12    3   16   O2  So2   C3     74.714
   1    4    6  Nam   C3   C2    119.917
   1    4    7  Nam   C3   C3    108.521
   6    4    7   C2   C3   C3    131.563
   9    5   10   C3   C3   O3     96.254
   7    5    9   C3   C3   C3    107.939
   7    5   10   C3   C3   O3    155.807
   4    6   14   C3   C2   O2    119.944
   4    6   17   C3   C2   O3    120.118
  14    6   17   O2   C2   O3    119.939
   4    7    5   C3   C3   C3    107.566
   2    8   15   C2   O3   C3    119.790
   1    9    5  Nam   C3   C3    108.313
   3   10    5  So2   O3   C3    120.140
   8   15   18   O3   C3   C3    119.799
   8   15   19   O3   C3   C3    119.799
   8   15   20   O3   C3   C3     59.860
  18   15   19   C3   C3   C3    120.403
  18   15   20   C3   C3   C3     59.938
  19   15   20   C3   C3   C3    179.659
   6   17   21   C2   O3   C3    120.118


TORSION ANGLES
   8    2    1    4      0.026
   8    2    1    9    179.974
  13    2    1    4    179.974
  13    2    1    9      0.026
  11    3   10    5      0.026
  12    3   10    5    179.974
  16    3   10    5    180.000
   6    4    1    2      0.026
   6    4    1    9    179.974
   7    4    1    2    179.974
   7    4    1    9      0.026
  10    5    9    1    179.974
   7    5    9    1      0.026
   1    4    6   14      0.026
   1    4    6   17    179.974
   7    4    6   14    179.974
   7    4    6   17      0.026
   5    7    4    1      0.026
   5    7    4    6    179.974
  15    8    2    1    179.974
  15    8    2   13      0.026
   5    9    1    2    179.974
   5    9    1    4      0.026
   9    5   10    3    179.974
   7    5   10    3      0.026
  18   15    8    2    179.974
  19   15    8    2      0.026
  20   15    8    2    179.974
  21   17    6    4    179.974
  21   17    6   14      0.026
   9    5    7    4      0.026
  10    5    7    4    179.974


CHIRAL ATOMS
  10    5    7    4    179.974
  10    5    7    4    179.974