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4-Bromomethyl-piperidine-1-carboxylic acid tert-butyl ester |
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ID: CHH15515 CAS:158407-04-6 Supplier:ChemiK Co.,Ltd. SMILES:N1(CCC(CC1)CBr)C(=O)OC(C)(C)C FORMULA: C11H20BrNO2
MASS: 278.1860
EXACT MASS: 277.0677409
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.5970 0.0000
C 3 1.0341 0.5971 0.0000
C 4 1.1941 1.0341 0.5970 0.0000
C 5 1.0342 1.1941 1.0341 0.5971 0.0000
C 6 0.5971 1.0341 1.1941 1.0342 0.5971 0.0000
C 7 0.5970 1.0340 1.5796 1.7911 1.5796 1.0341
O 8 1.0340 1.1940 1.7911 2.1526 2.0682 1.5796
O 9 1.0341 1.5796 2.0682 2.1526 1.7911 1.1940
C 10 1.7911 1.5796 1.0340 0.5970 1.0341 1.5796
Br 11 2.1526 1.7911 1.1940 1.0340 1.5796 2.0682
C 12 1.5795 2.0681 2.6024 2.7359 2.3881 1.7910
C 13 1.8625 2.4224 2.8920 2.9084 2.4616 1.8879
C 14 2.1526 2.6024 3.1592 3.3242 2.9852 2.3881
C 15 1.4946 1.8436 2.4278 2.6878 2.4616 1.8879
C 7 O 8 O 9 C 10 Br 11 C 12
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C 7 0.0000
O 8 0.5970 0.0000
O 9 0.5971 1.0341 0.0000
C 10 2.3881 2.7359 2.7359 0.0000
Br 11 2.7359 2.9851 3.1591 0.5970 0.0000
C 12 1.0341 1.1941 0.5970 3.3241 3.7284 0.0000
C 13 1.4294 1.7369 0.8443 3.4675 3.9360 0.5970
C 14 1.5796 1.5796 1.1941 3.9150 4.3052 0.5971
C 15 0.8991 0.7399 0.8443 3.2846 3.6087 0.5970
C 13 C 14 C 15
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C 13 0.0000
C 14 0.8444 0.0000
C 15 1.1940 0.8444 0.0000
ATOMIC CHARGES
N 1 -0.2460232358
C 2 0.0967507121
C 3 0.0225492750
C 4 0.0147918347
C 5 0.0225492750
C 6 0.0967507121
C 7 0.4046423089
O 8 -0.2261970649
O 9 -0.4417880830
C 10 0.0677011537
Br 11 -0.0807813507
C 12 0.1378299069
C 13 0.0437415187
C 14 0.0437415187
C 15 0.0437415187
BOND ANGLES
6 1 2 C3 Nam C3 120.003
1 2 3 Nam C3 C3 120.001
7 1 2 C2 Nam C3 120.001
1 2 3 Nam C3 C3 120.001
10 4 5 C3 C3 C3 119.996
4 5 6 C3 C3 C3 119.996
2 1 6 C3 Nam C3 120.003
7 1 6 C2 Nam C3 119.996
9 7 8 O3 C2 O2 120.003
8 7 9 O2 C2 O3 120.003
7 9 12 C2 O3 C3 119.996
2 1 7 C3 Nam C2 120.001
1 7 8 Nam C2 O2 120.001
1 7 9 Nam C2 O3 119.996
6 1 7 C3 Nam C2 119.996
1 7 8 Nam C2 O2 120.001
1 7 9 Nam C2 O3 119.996
5 4 10 C3 C3 C3 119.996
4 10 11 C3 C3 Br 120.001
15 12 13 C3 C3 C3 179.974
14 12 13 C3 C3 C3 90.000
13 12 15 C3 C3 C3 179.974
14 12 15 C3 C3 C3 90.000
13 12 14 C3 C3 C3 90.000
15 12 14 C3 C3 C3 90.000
TORSION ANGLES
6 1 2 3 0.026
7 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 10 179.974
3 4 5 6 0.026
10 4 5 6 179.974
4 5 6 1 0.026
2 1 6 5 0.026
7 1 6 5 179.974
8 7 9 12 0.026
1 7 9 12 179.974
2 1 7 8 0.026
2 1 7 9 179.974
6 1 7 8 179.974
6 1 7 9 0.026
3 4 10 11 0.026
5 4 10 11 179.974
7 9 12 13 179.974
7 9 12 15 0.026
7 9 12 14 180.000
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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