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3-Boc-aminopyrrolidine |
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ID: B189102 CAS:99724-19-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(=O)(NC1CCNC1)OC(C)(C)C FORMULA: C9H18N2O2
MASS: 186.2514
EXACT MASS: 186.1368278
INTERATOMIC DISTANCES
C 1 N 2 O 3 O 4 N 5 C 6
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C 1 0.0000
N 2 0.7504 0.0000
O 3 0.7504 1.3000 0.0000
O 4 0.7500 1.2993 1.2993 0.0000
N 5 2.5000 1.9409 3.1991 2.5373 0.0000
C 6 1.3000 1.9857 0.7504 1.5008 3.7957 0.0000
C 7 1.3000 0.7504 1.9857 1.5008 1.2135 2.6000
C 8 1.5679 1.3371 2.3182 1.3792 1.2141 2.7811
C 9 2.2962 1.9402 3.0425 2.1178 0.7504 3.5292
C 10 2.0037 1.3307 2.6299 2.2464 0.7581 3.2941
C 11 1.1281 1.8769 1.0572 0.9309 3.4354 0.7468
C 12 1.9849 2.7049 1.4987 1.9865 4.4391 0.7483
C 13 1.7967 2.3412 1.0612 2.1830 4.2587 0.7504
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.7500 0.0000
C 9 1.2125 0.7493 0.0000
C 10 0.7476 1.2166 1.2198 0.0000
C 11 2.3168 2.3064 3.0481 3.0582 0.0000
C 12 3.2711 3.3503 4.0968 3.9882 1.0612 0.0000
C 13 3.0452 3.3580 4.0924 3.6698 1.4972 1.0572
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.4208923630
N 2 -0.1689683229
O 3 -0.4407972642
O 4 -0.2245672917
N 5 -0.2161789107
C 6 0.1378771144
C 7 0.1174721209
C 8 0.0420526172
C 9 0.0905789563
C 10 0.1104120801
C 11 0.0437421792
C 12 0.0437421792
C 13 0.0437421792
BOND ANGLES
9 5 10 C3 N3 C3 107.916
5 10 7 N3 C3 C3 107.395
10 5 9 C3 N3 C3 107.916
5 9 8 N3 C3 C3 108.106
TORSION ANGLES
7 2 1 3 179.974
7 2 1 4 0.026
6 3 1 2 179.974
6 3 1 4 0.026
9 5 10 7 0.026
11 6 3 1 0.026
12 6 3 1 179.974
13 6 3 1 179.974
8 7 2 1 0.026
10 7 2 1 179.974
9 8 7 2 179.974
9 8 7 10 0.026
5 9 8 7 0.026
5 10 7 2 179.974
5 10 7 8 0.026
10 5 9 8 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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