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1-(tert-butoxycarbonyl)-3-phenylpyrrolidine-3-carboxylic acid
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ID: Cs00312
CAS:889654-10-8 Supplier:Clousem 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
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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
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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
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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
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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
15 1 2 C2 Nam C3 125.995
1 2 3 Nam C3 C3 107.995
6 4 5 Cac C3 C3 167.999
4 5 1 C3 C3 Nam 107.999
9 4 5 Car C3 C3 84.000
4 5 1 C3 C3 Nam 107.999
5 4 6 C3 C3 Cac 167.999
4 6 7 C3 Cac O.co2 120.001
4 6 8 C3 Cac O.co2 119.999
9 4 6 Car C3 Cac 83.999
4 6 7 C3 Cac O.co2 120.001
4 6 8 C3 Cac O.co2 119.999
5 4 9 C3 C3 Car 84.000
4 9 10 C3 Car Car 120.000
6 4 9 Cac C3 Car 83.999
4 9 10 C3 Car Car 120.000
2 1 15 C3 Nam C2 125.995
1 15 16 Nam C2 O3 119.997
1 15 17 Nam C2 O2 120.002
17 15 16 O2 C2 O3 120.001
15 16 18 C2 O3 C3 120.001
16 15 17 O3 C2 O2 120.001
20 18 19 C3 C3 C3 120.001
21 18 19 C3 C3 C3 59.999
19 18 20 C3 C3 C3 120.001
21 18 20 C3 C3 C3 60.001
19 18 21 C3 C3 C3 59.999
20 18 21 C3 C3 C3 60.001
8 6 7 O.co2 Cac O.co2 120.000
7 6 8 O.co2 Cac O.co2 120.000
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
C 4 is chiral: counterclockwise
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