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1-Cbz-2-hydroxymethylpiperidine |
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ID: API-28883 CAS:105706-75-0 Supplier:APIchem SMILES:N1(C(=O)OCc2ccccc2)C(CO)CCCC1 ChemMol.com FORMULA: C14H19NO3
MASS: 249.3056
EXACT MASS: 249.1364935
INTERATOMIC DISTANCES
N 1 C 2 O 3 O 4 C 5 C 6
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N 1 0.0000
C 2 1.2357 0.0000
O 3 2.1458 1.2393 0.0000
O 4 2.1412 1.2375 2.1433 0.0000
C 5 1.2375 2.1412 2.4771 3.2719 0.0000
C 6 3.2793 2.1500 1.2393 2.4807 3.7164 0.0000
C 7 1.2393 2.1458 3.2793 2.4771 2.1433 4.2958
C 8 4.2875 3.2753 2.1417 3.7128 4.4625 1.2321
O 9 2.4771 2.1433 1.2375 3.2733 2.1458 2.1433
C 10 2.1484 2.4792 2.1505 3.7167 1.2399 3.2816
C 11 2.1505 3.2789 3.7205 4.2917 1.2435 4.9599
C 12 5.3978 4.2917 3.2753 4.4666 5.6740 2.1417
C 13 4.4625 3.7128 2.4735 4.4616 4.2875 2.1391
C 14 2.1500 3.2793 4.2958 3.7164 2.4807 5.4061
C 15 2.4807 3.7164 4.4705 4.4645 2.1500 5.6819
C 16 5.6767 4.9563 3.7170 5.6774 5.3988 3.2762
C 17 6.4375 5.4020 4.2917 5.6780 6.5554 3.2753
C 18 6.5554 5.6780 4.4666 6.1936 6.4375 3.7128
C 7 C 8 O 9 C 10 C 11 C 12
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C 7 0.0000
C 8 5.3978 0.0000
O 9 3.7164 2.4735 0.0000
C 10 3.2789 3.7170 1.2435 0.0000
C 11 2.4792 5.6767 3.2809 2.1458 0.0000
C 12 6.4375 1.2393 3.7128 4.9563 6.8984 0.0000
C 13 5.6740 1.2375 2.1417 3.2769 5.3988 2.1433
C 14 1.2393 6.4375 4.4705 3.7205 2.1505 7.5378
C 15 2.1433 6.5554 4.2958 3.2809 1.2435 7.7379
C 16 6.8984 2.1505 3.2769 4.2917 6.4375 2.4792
C 17 7.5378 2.1500 4.4666 5.6807 7.7399 1.2393
C 18 7.7379 2.4807 4.2917 5.4030 7.5385 2.1433
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 6.5554 0.0000
C 15 6.4375 1.2375 0.0000
C 16 1.2435 7.7399 7.5385 0.0000
C 17 2.4807 8.5875 8.6762 2.1505 0.0000
C 18 2.1500 8.6762 8.5875 1.2435 1.2375 0.0000
ATOMIC CHARGES
N 1 -0.2450512719
C 2 0.4052114548
O 3 -0.4295305839
O 4 -0.2261819685
C 5 0.1114461356
C 6 0.2367131789
C 7 0.0967553239
C 8 0.0213201810
O 9 -0.2185690699
C 10 0.2018044807
C 11 0.0226687947
C 12 -0.0006876101
C 13 -0.0006876101
C 14 0.0216760820
C 15 0.0035445678
C 16 -0.0002074756
C 17 -0.0002074756
C 18 -0.0000171340
BOND ANGLES
11 15 14 C3 C3 C3 120.174
15 14 7 C3 C3 C3 119.842
17 18 16 Car Car Car 120.174
18 16 13 Car Car Car 119.653
14 15 11 C3 C3 C3 120.174
15 11 5 C3 C3 C3 119.653
16 18 17 Car Car Car 120.174
18 17 12 Car Car Car 119.842
TORSION ANGLES
3 2 1 5 0.026
3 2 1 7 179.974
4 2 1 5 179.974
4 2 1 7 0.026
6 3 2 1 179.974
6 3 2 4 0.026
10 5 1 2 0.026
10 5 1 7 179.974
11 5 1 2 179.974
11 5 1 7 0.026
8 6 3 2 179.974
14 7 1 2 179.974
14 7 1 5 0.026
12 8 6 3 179.974
13 8 6 3 0.026
9 10 5 1 0.026
9 10 5 11 179.974
15 11 5 1 0.026
15 11 5 10 179.974
17 12 8 6 179.974
17 12 8 13 0.026
16 13 8 6 179.974
16 13 8 12 0.026
15 14 7 1 0.026
11 15 14 7 0.026
18 16 13 8 0.026
18 17 12 8 0.026
17 18 16 13 0.026
14 15 11 5 0.026
16 18 17 12 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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