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(2-PIPERIDIN-4-YL-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER |
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ID: CHH15538 CAS:165528-81-4 Supplier:ChemiK Co.,Ltd. SMILES:C(=O)(NCCC1CCNCC1)OC(C)(C)C FORMULA: C12H24N2O2
MASS: 228.3312
EXACT MASS: 228.1837780
INTERATOMIC DISTANCES
C 1 N 2 O 3 O 4 C 5 C 6
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C 1 0.0000
N 2 0.8378 0.0000
O 3 0.8378 1.4511 0.0000
O 4 0.8378 1.4511 1.4511 0.0000
C 5 1.4511 0.8378 2.2166 1.6756 0.0000
C 6 2.2166 1.4511 2.9022 2.5134 0.8378 0.0000
N 7 3.6519 2.9023 3.8393 4.3534 3.0208 2.5134
C 8 3.8393 3.0208 4.1890 4.4333 2.9023 2.2166
C 9 3.3513 2.5135 3.8393 3.8394 2.2167 1.4512
C 10 2.5134 1.6757 3.0208 3.0208 1.4512 0.8378
C 11 2.2166 1.4512 2.5134 2.9023 1.6757 1.4511
C 12 2.9023 2.2167 3.0208 3.6520 2.5135 2.2167
C 13 1.4512 2.2166 1.6757 0.8378 2.5134 3.3513
C 14 2.0059 2.6137 2.4375 1.1849 2.6494 3.4544
C 15 2.2166 3.0207 2.2166 1.6756 3.3512 4.1890
C 16 1.2618 2.0976 1.0384 1.1849 2.6494 3.4544
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 0.8378 0.0000
C 9 1.4511 0.8378 0.0000
C 10 1.6756 1.4511 0.8378 0.0000
C 11 1.4511 1.6756 1.4511 0.8378 0.0000
C 12 0.8378 1.4511 1.6756 1.4511 0.8378 0.0000
C 13 5.0962 5.2322 4.6648 3.8394 3.6520 4.3535
C 14 5.5064 5.5235 4.8660 4.0815 4.0584 4.8272
C 15 5.8647 6.0415 5.4939 4.6647 4.4333 5.0962
C 16 4.7986 5.0642 4.6094 3.7719 3.4070 4.0009
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 0.8378 0.0000
C 15 0.8378 1.1849 0.0000
C 16 0.8378 1.6757 1.1848 0.0000
ATOMIC CHARGES
C 1 0.4209008377
N 2 -0.1687322245
O 3 -0.2245671588
O 4 -0.4407971813
C 5 0.1186637174
C 6 0.0236413786
N 7 -0.2180508393
C 8 0.0886971690
C 9 0.0189076821
C 10 0.0046281156
C 11 0.0189076821
C 12 0.0886971690
C 13 0.1378771149
C 14 0.0437421792
C 15 0.0437421792
C 16 0.0437421792
BOND ANGLES
3 1 2 O2 C2 Nam 120.002
1 2 5 C2 Nam C3 120.002
4 1 2 O3 C2 Nam 120.000
1 2 5 C2 Nam C3 120.002
2 1 3 Nam C2 O2 120.002
4 1 3 O3 C2 O2 119.998
2 1 4 Nam C2 O3 120.000
1 4 13 C2 O3 C3 120.003
3 1 4 O2 C2 O3 119.998
1 4 13 C2 O3 C3 120.003
12 7 8 C3 N3 C3 120.002
7 8 9 N3 C3 C3 120.002
8 7 12 C3 N3 C3 120.002
16 13 14 C3 C3 C3 179.974
15 13 14 C3 C3 C3 90.003
14 13 16 C3 C3 C3 179.974
15 13 16 C3 C3 C3 89.997
14 13 15 C3 C3 C3 90.003
16 13 15 C3 C3 C3 89.997
TORSION ANGLES
3 1 2 5 179.974
4 1 2 5 0.026
2 1 4 13 179.974
3 1 4 13 0.026
2 5 6 10 0.026
12 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 6 179.974
9 10 11 12 0.026
6 10 11 12 179.974
10 11 12 7 0.026
8 7 12 11 0.026
5 6 10 9 179.974
5 6 10 11 0.026
1 2 5 6 179.974
1 4 13 14 179.974
1 4 13 16 0.026
1 4 13 15 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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