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1-(tert-butoxycarbonyl)-3-phenylpyrrolidine-3-carboxylic acid
1-(tert-butoxycarbonyl)-3-phenylpyrrolidine-3-carboxylic acid
ID: Cs00312
CAS:889654-10-8
Supplier:Clousem

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SMILES:N1(CCC(C1)(C(=O)O)c1ccccc1)C(=O)OC(C)(C)C	
FORMULA: C16H21NO4
MASS: 291.3422
EXACT MASS: 291.1470582
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.5178     0.0000 
   C   3    2.4556     1.5177     0.0000 
   C   4    2.4556     2.4557     1.5177     0.0000 
   C   5    1.5177     2.4558     2.4557     1.5177     0.0000 
   C   6    3.8914     3.4729     2.0311     1.5177     3.0188     0.0000 
   O   7    4.5309     3.5973     2.1269     2.6288     4.0991     1.5177 
   O   8    5.0774     4.9114     3.5298     2.6287     3.8914     1.5177 
   C   9    3.4728     3.8915     3.0188     1.5177     2.0311     2.0311 
   C  10    4.9114     5.0775     3.8915     2.6288     3.5298     2.1269 
   C  11    6.0879     6.4657     5.3725     4.0155     4.6034     3.6409 
   C  12    6.1597     6.8696     6.0459     4.5531     4.6465     4.6465 
   C  13    5.0874     6.0459     5.5247     4.0155     3.6408     4.6034 
   C  14    3.5973     4.5310     4.0991     2.6287     2.1269     3.5298 
   C  15    1.5178     2.7046     3.9272     3.9272     2.7046     5.3961 
   O  16    2.6333     4.0674     5.0609     4.6486     3.1726     6.1661 
   O  17    2.6334     3.1726     4.6485     5.0609     4.0674     6.4178 
   C  18    4.0245     5.3407     6.4798     6.1632     4.6952     7.6808 
   C  19    5.2713     6.6866     7.6900     7.1505     5.6351     8.6520 
   C  20    4.5637     5.5923     6.9408     6.9408     5.5922     8.4300 
   C  21    5.4861     6.7187     7.9374     7.6811     6.2179     9.1982 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.6287     0.0000 
   C   9    3.5298     2.1268     0.0000 
   C  10    3.5179     1.0931     1.5177     0.0000 
   C  11    4.9835     2.3913     2.6288     1.5177     0.0000 
   C  12    6.1137     3.6838     3.0354     2.6287     1.5177     0.0000 
   C  13    6.1205     4.1109     2.6287     3.0354     2.6288     1.5177 
   C  14    5.0002     3.5179     1.5177     2.6288     3.0355     2.6288 
   C  15    6.0314     6.5163     4.7341     6.2333     7.2631     7.0859 
   O  16    7.0625     7.0346     5.0162     6.5243     7.2821     6.7889 
   O  17    6.7624     7.6896     6.0826     7.5416     8.6702     8.5784 
   C  18    8.5283     8.5543     6.5191     8.0187     8.7020     8.0838 
   C  19    9.6536     9.3358     7.2255     8.6585     9.1082     8.2575 
   C  20    9.0601     9.4786     7.5555     9.0731     9.9067     9.4195 
   C  21   10.0113    10.0750     8.0296     9.5222    10.1517     9.4470 

              C  13      C  14      C  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5177     0.0000 
   C  15    5.8109     4.4573     0.0000 
   O  16    5.3558     4.2687     1.5230     0.0000 
   O  17    7.3288     5.9511     1.5230     2.6379     0.0000 
   C  18    6.5990     5.6677     2.6379     1.5230     3.0460     0.0000 
   C  19    6.7398     6.1185     4.0295     2.6379     4.5690     1.5230 
   C  20    7.9682     6.9044     3.0460     2.6379     2.6379     1.5230 
   C  21    7.9403     7.1178     4.0295     3.0460     4.0295     1.5230 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    2.6379     0.0000 
   C  21    1.5230     1.5230     0.0000 



ATOMIC CHARGES
   N   1   -0.2451184505
   C   2    0.0976868242
   C   3    0.0381327434
   C   4    0.1324328943
   C   5    0.1114831047
   C   6    0.3692015071
   O   7   -0.2452665872
   O   8   -0.2452665872
   C   9   -0.0109618097
   C  10   -0.0037093653
   C  11   -0.0003093876
   C  12   -0.0000197470
   C  13   -0.0003093876
   C  14   -0.0037093653
   C  15    0.4046638402
   O  16   -0.4417879072
   O  17   -0.2261967833
   C  18    0.1378299079
   C  19    0.0437415187
   C  20    0.0437415187
   C  21    0.0437415187


BOND ANGLES
   2    1    5   C3  Nam   C3    108.003
   2    1   15   C3  Nam   C2    125.995
   5    1   15   C3  Nam   C2    126.002
   1    2    3  Nam   C3   C3    107.995
   2    3    4   C3   C3   C3    108.004
   3    4    5   C3   C3   C3    108.000
   3    4    6   C3   C3  Cac     84.001
   3    4    9   C3   C3  Car    168.001
   5    4    6   C3   C3  Cac    167.999
   5    4    9   C3   C3  Car     84.000
   6    4    9  Cac   C3  Car     83.999
   1    5    4  Nam   C3   C3    107.999
   4    6    7   C3  Cac O.co2    120.001
   4    6    8   C3  Cac O.co2    119.999
   7    6    8 O.co2  Cac O.co2    120.000
   4    9   10   C3  Car  Car    120.000
   4    9   14   C3  Car  Car    119.999
  10    9   14  Car  Car  Car    120.000
   9   10   11  Car  Car  Car    120.000
  10   11   12  Car  Car  Car    119.999
  11   12   13  Car  Car  Car    120.000
  12   13   14  Car  Car  Car    120.000
   9   14   13  Car  Car  Car    119.999
   1   15   16  Nam   C2   O3    119.997
   1   15   17  Nam   C2   O2    120.002
  16   15   17   O3   C2   O2    120.001
  15   16   18   C2   O3   C3    120.001
  16   18   19   O3   C3   C3    120.001
  16   18   20   O3   C3   C3    119.999
  16   18   21   O3   C3   C3    179.974
  19   18   20   C3   C3   C3    120.001
  19   18   21   C3   C3   C3     59.999
  20   18   21   C3   C3   C3     60.001


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


CHIRAL ATOMS
  15   16   18   21      0.026