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methyl 1-benzyl-3-phenylpyrrolidine-3-carboxylate
methyl 1-benzyl-3-phenylpyrrolidine-3-carboxylate
ID: Cs00314
CAS:124562-89-6
Supplier:Clousem

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SMILES:c1cccc(c1)CN1CCC(C1)(C(=O)O)c1ccccc1	
FORMULA: C18H19NO2
MASS: 281.3490
EXACT MASS: 281.1415789
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5229     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6349     3.0460     2.6409     1.5282     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6380     1.5179     0.0000 
   C   7    4.0314     4.5690     4.0275     2.6349     1.5230     2.6409 
   N   8    5.2684     5.4805     4.5562     3.0332     2.6335     4.0247 
   C   9    5.6422     5.4350     4.1875     2.7972     3.1860     4.7036 
   C  10    7.1628     6.9316     5.6241     4.2979     4.6664     6.1764 
   C  11    7.7033     7.7524     6.6093     5.1485     5.0777     6.4935 
   C  12    6.6959     7.0029     6.0858     4.5635     4.0788     5.3501 
   C  13    8.7273     8.9651     7.9367     6.4346     6.1014     7.3878 
   O  14    8.4904     8.9836     8.1714     6.6498     5.9676     7.0381 
   O  15   10.1995    10.3572     9.2455     7.7745     7.5659     8.8879 
   C  16    9.0288     8.9191     7.6499     6.2816     6.4403     7.9030 
   C  17    9.2337     8.8702     7.4675     6.2791     6.7879     8.3022 
   C  18   10.6957    10.2513     8.8068     7.7030     8.2902     9.8070 
   C  19   11.8233    11.5051    10.1050     8.9036     9.3157    10.8146 
   C  20   11.6639    11.5429    10.2406     8.9054     9.0655    10.5112 
   C  21   10.3397    10.3358     9.1144     7.7069     7.7156     9.1233 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.5178     0.0000 
   C   9    2.7081     1.5111     0.0000 
   C  10    3.9353     2.4598     1.5230     0.0000 
   C  11    3.9364     2.4689     2.4643     1.5230     0.0000 
   C  12    2.7108     1.5351     2.4643     2.4643     1.5230     0.0000 
   C  13    4.7474     3.4946     3.9050     3.0293     1.5230     2.0382 
   O  14    4.4716     3.6234     4.5468     4.1135     2.6379     2.1343 
   O  15    6.2516     4.9367     5.0951     3.9050     2.6378     3.5420 
   C  16    5.4101     3.9074     3.4850     2.0382     1.5230     3.0294 
   C  17    6.0469     4.5442     3.6098     2.1343     2.6379     4.1134 
   C  18    7.5695     6.0647     5.1051     3.6536     4.0295     5.5440 
   C  19    8.4103     6.8941     6.1812     4.6626     4.5690     6.0670 
   C  20    7.9648     6.4920     6.1091     4.6195     4.0295     5.3912 
   C  21    6.5350     5.1006     4.9285     3.5421     2.6379     3.9050 

              C  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.5230     0.0000 
   O  15    1.5230     2.6379     0.0000 
   C  16    2.0382     3.5422     2.1343     0.0000 
   C  17    3.5420     5.0176     3.5302     1.5229     0.0000 
   C  18    4.6195     6.1419     4.1253     2.6379     1.5230     0.0000 
   C  19    4.6627     6.1351     3.6967     3.0459     2.6379     1.5230 
   C  20    3.6535     5.0009     2.3997     2.6379     3.0460     2.6379 
   C  21    2.1343     3.5303     1.0969     1.5230     2.6379     3.0460 

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



ATOMIC CHARGES
   C   1   -0.0002787537
   C   2   -0.0000189196
   C   3   -0.0002787537
   C   4   -0.0029175361
   C   5   -0.0061413906
   C   6   -0.0029175361
   C   7    0.0991645211
   N   8   -0.2681721543
   C   9    0.0733229674
   C  10    0.0335308752
   C  11    0.1284724463
   C  12    0.0872592596
   C  13    0.3688836209
   O  14   -0.2452783420
   O  15   -0.2452783420
   C  16   -0.0112742145
   C  17   -0.0037194846
   C  18   -0.0003095154
   C  19   -0.0000197480
   C  20   -0.0003095154
   C  21   -0.0037194846


BOND ANGLES
   2    1    6  Car  Car  Car    120.002
   1    2    3  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    120.004
   3    4    5  Car  Car  Car    119.886
   4    5    6  Car  Car  Car    120.000
   4    5    7  Car  Car   C3    119.441
   6    5    7  Car  Car   C3    120.560
   1    6    5  Car  Car  Car    120.109
   5    7    8  Car   C3   N3    120.002
   7    8    9   C3   N3   C3    126.779
   7    8   12   C3   N3   C3    125.229
   9    8   12   C3   N3   C3    107.992
   8    9   10   N3   C3   C3    108.333
   9   10   11   C3   C3   C3    108.000
  10   11   12   C3   C3   C3    107.999
  10   11   13   C3   C3  Cac    168.000
  10   11   16   C3   C3  Car     83.999
  12   11   13   C3   C3  Cac     84.001
  12   11   16   C3   C3  Car    168.002
  13   11   16  Cac   C3  Car     84.001
   8   12   11   N3   C3   C3    107.676
  11   13   14   C3  Cac O.co2    120.001
  11   13   15   C3  Cac O.co2    120.000
  14   13   15 O.co2  Cac O.co2    119.998
  11   16   17   C3  Car  Car    120.000
  11   16   21   C3  Car  Car    119.998
  17   16   21  Car  Car  Car    120.002
  16   17   18  Car  Car  Car    120.000
  17   18   19  Car  Car  Car    119.998
  18   19   20  Car  Car  Car    120.002
  19   20   21  Car  Car  Car    119.997
  16   21   20  Car  Car  Car    120.001


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


CHIRAL ATOMS
  20   21   16   17      0.026