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methyl 1-benzyl-3-phenylpyrrolidine-3-carboxylate
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ID: Cs00314
CAS:124562-89-6 Supplier:Clousem 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
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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
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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
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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
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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
7 5 6 C3 Car Car 120.560
5 6 1 Car Car Car 120.109
6 5 7 Car Car C3 120.560
5 7 8 Car C3 N3 120.002
13 11 12 Cac C3 C3 84.001
11 12 8 C3 C3 N3 107.676
16 11 12 Car C3 C3 168.002
11 12 8 C3 C3 N3 107.676
12 11 13 C3 C3 Cac 84.001
11 13 14 C3 Cac O.co2 120.001
11 13 15 C3 Cac O.co2 120.000
16 11 13 Car C3 Cac 84.001
11 13 14 C3 Cac O.co2 120.001
11 13 15 C3 Cac O.co2 120.000
12 11 16 C3 C3 Car 168.002
11 16 17 C3 Car Car 120.000
13 11 16 Cac C3 Car 84.001
11 16 17 C3 Car Car 120.000
15 13 14 O.co2 Cac O.co2 119.998
14 13 15 O.co2 Cac O.co2 119.998
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
N 8 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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