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1-((benzyloxy)carbonyl)pyrrolidine-2-carboxylic acid
1-((benzyloxy)carbonyl)pyrrolidine-2-carboxylic acid
ID: BP-11610
CAS:5618-96-2
Supplier:BroadPharm

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SMILES:C1CN(C(C1)C(=O)O)C(=O)OCc1ccccc1	
FORMULA: C13H15NO4
MASS: 249.2625
EXACT MASS: 249.1001080
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    0.9708     0.6000     0.0000 
   C   4    0.9708     0.9708     0.6000     0.0000 
   C   5    0.6000     0.9708     0.9708     0.6000     0.0000 
   C   6    1.5506     1.0674     0.5980     1.0674     1.5506     0.0000 
   O   7    1.8332     1.2500     1.0356     1.6024     1.9954     0.5979 
   C   8    2.4279     1.8478     1.5820     2.1023     2.5527     1.0356 
   O   9    1.9955     1.6025     1.0357     1.2500     1.8332     0.5980 
   C  10    2.8149     2.2158     2.0713     2.6307     3.0276     1.5819 
   C  11    2.7235     2.1339     2.1564     2.7520     3.0469     1.7947 
   C  12    3.2454     2.6708     2.7427     3.3410     3.6086     2.3948 
   C  13    3.7621     3.1732     3.1678     3.7547     4.0796     2.7441 
   C  14    3.8287     3.2288     3.1105     3.6667     4.0651     2.6098 
   C  15    3.3976     2.8010     2.6082     3.1395     3.5758     2.0730 
   C  16    1.5505     1.5505     1.0674     0.5979     1.0674     1.3029 
   O  17    1.8332     1.9955     1.6025     1.0356     1.2500     1.8986 
   O  18    1.9955     1.8332     1.2500     1.0356     1.6025     1.1922 

              O   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.5980     0.0000 
   O   9    1.0357     1.1959     0.0000 
   C  10    1.0356     0.5979     1.7938     0.0000 
   C  11    1.1968     1.0374     2.1573     0.6000     0.0000 
   C  12    1.7969     1.5855     2.7434     1.0392     0.6000     0.0000 
   C  13    2.1599     1.7979     2.9938     1.2000     1.0393     0.6001 
   C  14    2.0748     1.5854     2.7434     1.0392     1.2000     1.0392 
   C  15    1.5839     1.0374     2.1572     0.6000     1.0392     1.2000 
   C  16    1.8986     2.2881     1.1922     2.8662     3.0934     3.6930 
   O  17    2.4922     2.8845     1.7628     3.4640     3.6845     4.2832 
   O  18    1.7628     2.0097     0.8165     2.6072     2.9381     3.5326 

              C  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5999     0.0000 
   C  15    1.0392     0.6000     0.0000 
   C  16    4.0438     3.8727     3.3059     0.0000 
   O  17    4.6411     4.4681     3.8978     0.5979     0.0000 
   O  18    3.8067     3.5576     2.9681     0.5979     1.0356     0.0000 




ATOMIC CHARGES
   C   1    0.0239168954
   C   2    0.0973053652
   N   3   -0.2371164814
   C   4    0.1815612785
   C   5    0.0333128257
   C   6    0.4055736945
   O   7   -0.4295242641
   C   8    0.2367132806
   O   9   -0.2261717759
   C  10    0.0213201814
   C  11   -0.0006876101
   C  12   -0.0002074756
   C  13   -0.0000171340
   C  14   -0.0002074756
   C  15   -0.0006876101
   C  16    0.3825471061
   O  17   -0.2438154004
   O  18   -0.2438154004


BOND ANGLES
   2    1    5   C3   C3   C3    108.000
   1    2    3   C3   C3  Nam    108.000
   2    3    6   C3  Nam   C2    126.002
   4    3    6   C3  Nam   C2    125.996
   2    3    4   C3  Nam   C3    108.003
   3    4   16  Nam   C3  Cac    126.003
   5    4   16   C3   C3  Cac    126.003
   3    4    5  Nam   C3   C3    107.994
   1    5    4   C3   C3   C3    108.003
   3    6    7  Nam   C2   O3    119.995
   3    6    9  Nam   C2   O2    119.999
   7    6    9   O3   C2   O2    120.006
   6    7    8   C2   O3   C3    119.995
   7    8   10   O3   C3  Car    119.995
   8   10   11   C3  Car  Car    119.999
   8   10   15   C3  Car  Car    119.996
  11   10   15  Car  Car  Car    120.005
  10   11   12  Car  Car  Car    119.996
  11   12   13  Car  Car  Car    119.993
  12   13   14  Car  Car  Car    120.004
  13   14   15  Car  Car  Car    120.003
  10   15   14  Car  Car  Car    119.999
   4   16   17   C3  Cac O.co2    120.004
   4   16   18   C3  Cac O.co2    120.004
  17   16   18 O.co2  Cac O.co2    119.992


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


CHIRAL ATOMS
   3    4    5    1      0.026