|
(R)-1-Boc-2-Hydroxymethyl-piperazine |
|
|
|
ID: API-9422 CAS:169448-87-7 Supplier:APIchem SMILES:N1([C@H](CNCC1)CO)C(=O)OC(C)(C)C ChemMol.com FORMULA: C10H20N2O3
MASS: 216.2774
EXACT MASS: 216.1473925
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 C 6
------------------------------------------------------------------
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 2.6379 1.5230 2.6379 4.0295 4.5690 4.0295
O 8 3.0461 2.6380 4.0295 5.2759 5.4913 4.5690
C 9 1.5230 2.6379 4.0295 4.5690 4.0295 2.6379
O 10 2.6379 4.0295 5.2758 5.4913 4.5690 3.0460
O 11 2.6380 3.0461 4.5690 5.4913 5.2759 4.0295
C 12 4.0295 4.5690 6.0920 6.9793 6.6386 5.2758
C 13 4.5690 5.4913 6.9792 7.6150 6.9793 5.4912
C 14 5.4913 6.0921 7.6150 8.4798 8.0590 6.6386
C 15 5.2759 5.4913 6.9793 8.0590 7.9138 6.6386
C 7 O 8 C 9 O 10 O 11 C 12
------------------------------------------------------------------
C 7 0.0000
O 8 1.5230 0.0000
C 9 3.0460 2.6379 0.0000
O 10 4.5690 4.0295 1.5230 0.0000
O 11 2.6379 1.5230 1.5230 2.6379 0.0000
C 12 4.0295 2.6379 2.6379 3.0460 1.5230 0.0000
C 13 5.2758 4.0295 3.0460 2.6379 2.6379 1.5230
C 14 5.4913 4.0295 4.0295 4.0295 3.0460 1.5230
C 15 4.5690 3.0460 4.0295 4.5690 2.6379 1.5230
C 13 C 14 C 15
---------------------------------
C 13 0.0000
C 14 1.5230 0.0000
C 15 2.6379 1.5230 0.0000
ATOMIC CHARGES
N 1 -0.2421498469
C 2 0.1288150221
C 3 0.1112638834
N 4 -0.2144076761
C 5 0.1103176943
C 6 0.1155681443
C 7 0.2032873435
O 8 -0.2185165075
C 9 0.4047501377
O 10 -0.2261955350
O 11 -0.4417871284
C 12 0.1378299125
C 13 0.0437415187
C 14 0.0437415187
C 15 0.0437415187
BOND ANGLES
6 1 2 C3 Nam C3 120.001
1 2 3 Nam C3 C3 120.001
1 2 7 Nam C3 C3 119.999
9 1 2 C2 Nam C3 119.999
1 2 3 Nam C3 C3 120.001
1 2 7 Nam C3 C3 119.999
7 2 3 C3 C3 C3 120.000
2 3 4 C3 C3 N3 120.000
2 1 6 C3 Nam C3 120.001
9 1 6 C2 Nam C3 120.000
3 2 7 C3 C3 C3 120.000
2 7 8 C3 C3 O3 120.002
11 9 10 O3 C2 O2 119.999
10 9 11 O2 C2 O3 119.999
9 11 12 C2 O3 C3 120.000
14 12 13 C3 C3 C3 60.001
15 12 13 C3 C3 C3 119.999
13 12 14 C3 C3 C3 60.001
15 12 14 C3 C3 C3 59.998
13 12 15 C3 C3 C3 119.999
14 12 15 C3 C3 C3 59.998
2 1 9 C3 Nam C2 119.999
1 9 10 Nam C2 O2 119.999
1 9 11 Nam C2 O3 120.002
6 1 9 C3 Nam C2 120.000
1 9 10 Nam C2 O2 119.999
1 9 11 Nam C2 O3 120.002
TORSION ANGLES
6 1 2 3 0.026
6 1 2 7 179.974
9 1 2 3 179.974
9 1 2 7 0.026
1 2 3 4 0.026
7 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 0.026
4 5 6 1 0.026
2 1 6 5 0.026
9 1 6 5 179.974
1 2 7 8 0.026
3 2 7 8 179.974
10 9 11 12 0.026
1 9 11 12 179.974
9 11 12 13 0.026
9 11 12 14 179.974
9 11 12 15 179.974
2 1 9 10 179.974
2 1 9 11 0.026
6 1 9 10 0.026
6 1 9 11 179.974
CHIRAL ATOMS
C 2 is chiral: counterclockwise
|