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(R)-1-Boc-3-isopropyl-piperazine |
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ID: API-9423 CAS:928025-63-2 Supplier:APIchem SMILES:N1(C[C@H](NCC1)C(C)C)C(=O)OC(C)(C)C ChemMol.com FORMULA: C12H24N2O2
MASS: 228.3312
EXACT MASS: 228.1837780
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 C 6
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N 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
N 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
C 7 4.0295 2.6379 1.5230 2.6379 4.0295 4.5690
C 8 4.5690 3.0460 2.6379 4.0295 5.2758 5.4913
C 9 5.2759 4.0295 2.6380 3.0461 4.5690 5.4913
C 10 1.5230 2.6379 4.0294 4.5689 4.0295 2.6379
O 11 2.6379 3.0460 4.5689 5.4912 5.2758 4.0295
O 12 2.6379 4.0295 5.2758 5.4912 4.5690 3.0460
C 13 4.0294 5.2758 6.6385 6.9792 6.0920 4.5689
C 14 4.5689 5.4912 6.9792 7.6149 6.9792 5.4912
C 15 5.4912 6.6386 8.0589 8.4797 7.6150 6.0920
C 16 5.2758 6.6386 7.9137 8.0589 6.9793 5.4912
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 1.5230 0.0000
C 9 1.5230 2.6379 0.0000
C 10 5.2758 5.4912 6.6386 0.0000
O 11 5.4912 5.2758 6.9793 1.5230 0.0000
O 12 6.6386 6.9793 7.9138 1.5230 2.6379 0.0000
C 13 7.9137 8.0589 9.2641 2.6379 3.0460 1.5230
C 14 8.0589 7.9137 9.5111 3.0460 2.6379 2.6379
C 15 9.2641 9.2641 10.6610 4.0295 4.0295 3.0460
C 16 9.2641 9.5111 10.5517 4.0295 4.5690 2.6379
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 1.5230 0.0000
C 15 1.5230 1.5230 0.0000
C 16 1.5230 2.6379 1.5230 0.0000
ATOMIC CHARGES
N 1 -0.2431167919
C 2 0.1140477249
C 3 0.0926770008
N 4 -0.2159189192
C 5 0.1102633321
C 6 0.1155350146
C 7 0.0177396757
C 8 0.0014881066
C 9 0.0014881066
C 10 0.4047254887
O 11 -0.2261958694
O 12 -0.4417873370
C 13 0.1378299113
C 14 0.0437415187
C 15 0.0437415187
C 16 0.0437415187
BOND ANGLES
6 1 2 C3 Nam C3 119.999
1 2 3 Nam C3 C3 120.000
10 1 2 C2 Nam C3 120.000
1 2 3 Nam C3 C3 120.000
7 3 4 C3 C3 N3 119.999
3 4 5 C3 N3 C3 120.001
2 1 6 C3 Nam C3 119.999
10 1 6 C2 Nam C3 120.001
9 7 8 C3 C3 C3 119.999
8 7 9 C3 C3 C3 119.999
4 3 7 N3 C3 C3 119.999
3 7 8 C3 C3 C3 119.999
3 7 9 C3 C3 C3 120.002
12 10 11 O3 C2 O2 119.999
11 10 12 O2 C2 O3 119.999
10 12 13 C2 O3 C3 120.000
15 13 14 C3 C3 C3 60.001
16 13 14 C3 C3 C3 119.999
14 13 15 C3 C3 C3 60.001
16 13 15 C3 C3 C3 59.998
14 13 16 C3 C3 C3 119.999
15 13 16 C3 C3 C3 59.998
2 1 10 C3 Nam C2 120.000
1 10 11 Nam C2 O2 120.001
1 10 12 Nam C2 O3 120.000
6 1 10 C3 Nam C2 120.001
1 10 11 Nam C2 O2 120.001
1 10 12 Nam C2 O3 120.000
TORSION ANGLES
6 1 2 3 0.026
10 1 2 3 179.974
1 2 3 4 0.026
1 2 3 7 179.974
2 3 4 5 0.026
7 3 4 5 179.974
3 4 5 6 0.026
4 5 6 1 0.026
2 1 6 5 0.026
10 1 6 5 179.974
2 3 7 8 0.026
2 3 7 9 179.974
4 3 7 8 179.974
4 3 7 9 0.026
11 10 12 13 0.026
1 10 12 13 179.974
10 12 13 14 0.026
10 12 13 15 179.974
10 12 13 16 179.974
2 1 10 11 0.026
2 1 10 12 179.974
6 1 10 11 179.974
6 1 10 12 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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