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Ethyl 1-Boc-3-piperidinecarboxylate |
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ID: CHH15512 CAS:130250-54-3 Supplier:ChemiK Co.,Ltd. SMILES:N1(CC(CCC1)C(=O)OCC)C(=O)OC(C)(C)C FORMULA: C13H23NO4
MASS: 257.3260
EXACT MASS: 257.1627082
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.5971 0.0000
C 3 1.0342 0.5971 0.0000
C 4 1.1941 1.0341 0.5970 0.0000
C 5 1.0341 1.1941 1.0341 0.5971 0.0000
C 6 0.5971 1.0342 1.1941 1.0341 0.5970 0.0000
C 7 1.5796 1.0341 0.5970 1.0340 1.5796 1.7911
O 8 2.0682 1.5796 1.0340 1.1940 1.7911 2.1526
O 9 1.7911 1.1940 1.0341 1.5796 2.0682 2.1526
C 10 0.5970 1.0341 1.5796 1.7911 1.5796 1.0341
O 11 1.0340 1.1940 1.7911 2.1526 2.0681 1.5796
O 12 1.0340 1.5796 2.0682 2.1526 1.7910 1.1941
C 13 1.5795 2.0681 2.6024 2.7359 2.3880 1.7910
C 14 1.4946 1.8436 2.4278 2.6878 2.4615 1.8879
C 15 1.8624 2.4225 2.8919 2.9084 2.4615 1.8879
C 16 2.1525 2.6024 3.1592 3.3241 2.9851 2.3881
C 17 2.3881 1.7910 1.5795 2.0681 2.6024 2.7359
C 18 2.7360 2.1526 2.0682 2.6024 3.1023 3.1592
C 7 O 8 O 9 C 10 O 11 O 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 2.0682 2.6024 2.1526 0.0000
O 11 2.1526 2.7359 2.0681 0.5970 0.0000
O 12 2.6024 3.1022 2.7359 0.5970 1.0340 0.0000
C 13 3.1022 3.6315 3.1591 1.0340 1.1940 0.5970
C 14 2.8510 3.4194 2.8048 0.8991 0.7399 0.8443
C 15 3.4398 3.9238 3.5785 1.4293 1.7368 0.8443
C 16 3.6316 4.1791 3.6315 1.5796 1.5795 1.1941
C 17 1.0341 1.1941 0.5970 2.7359 2.6023 3.3241
C 18 1.5796 1.7911 1.0341 2.9852 2.7360 3.5822
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.5970 0.0000
C 15 0.5970 1.1940 0.0000
C 16 0.5971 0.8443 0.8444 0.0000
C 17 3.7284 3.3422 4.1646 4.1791 0.0000
C 18 3.9150 3.4611 4.4031 4.3052 0.5970 0.0000
ATOMIC CHARGES
N 1 -0.2454606424
C 2 0.1077668696
C 3 0.1189490323
C 4 0.0146009245
C 5 0.0222337786
C 6 0.0967522353
C 7 0.3181277372
O 8 -0.2500574409
O 9 -0.4484622366
C 10 0.4046543149
O 11 -0.2261969189
O 12 -0.4417879918
C 13 0.1378299074
C 14 0.0437415187
C 15 0.0437415187
C 16 0.0437415187
C 17 0.2085556484
C 18 0.0512702263
BOND ANGLES
6 1 2 C3 Nam C3 119.996
1 2 3 Nam C3 C3 119.996
10 1 2 C2 Nam C3 120.001
1 2 3 Nam C3 C3 119.996
7 3 4 C2 C3 C3 120.001
3 4 5 C3 C3 C3 120.001
2 1 6 C3 Nam C3 119.996
10 1 6 C2 Nam C3 120.003
9 7 8 O3 C2 O2 120.003
8 7 9 O2 C2 O3 120.003
7 9 17 C2 O3 C3 119.996
4 3 7 C3 C3 C2 120.001
3 7 8 C3 C2 O2 120.001
3 7 9 C3 C2 O3 119.996
12 10 11 O3 C2 O2 120.001
11 10 12 O2 C2 O3 120.001
10 12 13 C2 O3 C3 120.001
15 13 14 C3 C3 C3 179.974
16 13 14 C3 C3 C3 89.995
14 13 15 C3 C3 C3 179.974
16 13 15 C3 C3 C3 90.005
14 13 16 C3 C3 C3 89.995
15 13 16 C3 C3 C3 90.005
2 1 10 C3 Nam C2 120.001
1 10 11 Nam C2 O2 119.998
1 10 12 Nam C2 O3 120.001
6 1 10 C3 Nam C2 120.003
1 10 11 Nam C2 O2 119.998
1 10 12 Nam C2 O3 120.001
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
8 7 9 17 0.026
3 7 9 17 179.974
2 3 7 8 179.974
2 3 7 9 0.026
4 3 7 8 0.026
4 3 7 9 179.974
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 0.026
2 1 10 11 0.026
2 1 10 12 179.974
6 1 10 11 179.974
6 1 10 12 0.026
7 9 17 18 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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