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4-Cyano-4-methyl-piperidine-1-carboxylic acid tert-butyl ester
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ID: Cs00342
CAS:530115-96-9 Supplier:Clousem SMILES:C1CN(CCC1(C)C#N)C(=O)OC(C)(C)C FORMULA: C12H20N2O2
MASS: 224.2994
EXACT MASS: 224.1524779
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
N 3 2.6405 1.5274 0.0000
C 4 3.0460 2.6379 1.5186 0.0000
C 5 2.6379 3.0459 2.6353 1.5229 0.0000
C 6 1.5230 2.6380 3.0461 2.6379 1.5230 0.0000
C 7 4.0230 2.6310 1.5177 2.6357 4.0260 4.5638
C 8 2.9945 4.1409 4.3191 3.4641 1.9545 1.5177
C 9 1.9545 3.4642 4.3214 4.1409 2.9945 1.5177
N 10 3.1508 4.6529 5.7164 5.6518 4.4968 3.0353
O 11 4.5505 3.0275 2.6250 4.0163 5.2604 5.4736
C 12 6.0471 4.5240 3.9923 5.2424 6.6017 6.9372
C 13 6.9483 5.4628 5.2646 6.6312 7.8998 8.0350
C 14 7.4976 5.9778 5.2757 6.3557 7.8021 8.2937
C 15 5.9972 4.5344 3.5367 4.4568 5.9386 6.5818
O 16 5.2728 4.0245 2.6323 3.0486 4.5715 5.4913
C 7 C 8 C 9 N 10 O 11 C 12
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C 7 0.0000
C 8 5.8096 0.0000
C 9 5.8081 1.9511 0.0000
N 10 7.1587 3.1492 1.5177 0.0000
O 11 1.5134 6.8695 6.4838 7.6632 0.0000
C 12 2.6068 8.2978 7.9791 9.1549 1.4966 0.0000
C 13 4.0273 9.4713 8.9025 9.9274 2.6397 1.5513
C 14 3.7861 9.5909 9.4095 10.6255 2.9668 1.5056
C 15 2.0214 7.7888 7.8219 9.1461 1.9285 1.4799
O 16 1.5219 6.5042 6.8856 8.3231 2.6287 3.0228
C 13 C 14 C 15 O 16
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C 13 0.0000
C 14 1.9163 0.0000
C 15 2.9816 1.9512 0.0000
O 16 4.5741 3.6457 1.7144 0.0000
ATOMIC CHARGES
C 1 0.0357621967
C 2 0.0977654408
N 3 -0.2459578341
C 4 0.0977654408
C 5 0.0357621967
C 6 0.0826732715
C 7 0.4046430351
C 8 0.0152521391
C 9 0.0711898691
N 10 -0.1959250760
O 11 -0.4417880809
C 12 0.1378299069
C 13 0.0437415187
C 14 0.0437415187
C 15 0.0437415187
O 16 -0.2261970617
BOND ANGLES
7 3 4 C2 Nam C3 120.467
3 4 5 Nam C3 C3 120.099
8 6 1 C3 C3 C3 160.005
6 1 2 C3 C3 C3 120.001
9 6 1 C1 C3 C3 80.001
6 1 2 C3 C3 C3 120.001
4 3 7 C3 Nam C2 120.467
3 7 11 Nam C2 O3 119.999
3 7 16 Nam C2 O2 119.998
1 6 8 C3 C3 C3 160.005
9 6 8 C1 C3 C3 80.003
1 6 9 C3 C3 C1 80.001
6 9 10 C3 C1 N1 179.974
8 6 9 C3 C3 C1 80.003
6 9 10 C3 C1 N1 179.974
16 7 11 O2 C2 O3 120.003
7 11 12 C2 O3 C3 119.999
14 12 13 C3 C3 C3 77.624
15 12 13 C3 C3 C3 159.237
13 12 14 C3 C3 C3 77.624
15 12 14 C3 C3 C3 81.614
13 12 15 C3 C3 C3 159.237
14 12 15 C3 C3 C3 81.614
11 7 16 O3 C2 O2 120.003
TORSION ANGLES
6 1 2 3 0.026
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
4 5 6 8 179.974
4 5 6 9 179.974
5 6 1 2 0.026
8 6 1 2 179.974
9 6 1 2 179.974
2 3 7 11 0.026
2 3 7 16 179.974
4 3 7 11 179.974
4 3 7 16 0.026
5 6 9 10 179.974
1 6 9 10 0.026
8 6 9 10 179.974
3 7 11 12 179.974
16 7 11 12 0.026
7 11 12 13 179.974
7 11 12 14 0.026
7 11 12 15 0.026
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