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N-Carbethoxy-4-piperidone |
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ID: API-9393 CAS:29976-53-2 Supplier:APIchem SMILES:O(C(=O)N1CCC(=O)CC1)CC ChemMol.com FORMULA: C8H13NO3
MASS: 171.1937
EXACT MASS: 171.0895433
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 4.5826 0.0000
O 3 1.7321 4.5826 0.0000
N 4 1.7320 3.0000 1.7321 0.0000
C 5 2.0000 2.6457 2.6458 1.0000 0.0000
C 6 2.6458 2.6458 2.0000 1.0001 1.7321 0.0000
C 7 3.0000 1.7320 3.4641 1.7320 1.0000 2.0000
C 8 3.4641 1.7321 3.0000 1.7321 2.0000 1.0000
C 9 3.6055 1.0000 3.6056 2.0000 1.7320 1.7321
C 10 1.0000 4.0000 1.0001 1.0000 1.7320 1.7321
C 11 1.0000 5.5678 2.0000 2.6457 3.0000 3.4641
C 12 1.7320 6.2450 3.0000 3.4641 3.6055 4.3589
H 13 2.4059 3.2657 1.4332 1.0813 2.0295 0.6200
H 14 3.1513 2.8114 2.1944 1.5969 2.3452 0.6200
H 15 2.1944 2.8113 3.1513 1.5968 0.6200 2.3452
H 16 1.4332 3.2657 2.4059 1.0812 0.6200 2.0295
H 17 3.5889 1.4155 4.0761 2.3451 1.5967 2.5068
H 18 3.7220 2.1830 2.9561 2.0296 2.5069 1.0812
H 19 4.0761 1.4156 3.5889 2.3451 2.5068 1.5967
H 20 2.9561 2.1829 3.7220 2.0295 1.0812 2.5069
H 21 1.5967 6.1176 2.1943 3.1512 3.5889 3.8917
H 22 1.0812 5.3983 1.4332 2.4059 2.9561 3.1021
H 23 1.5200 5.8323 3.0634 3.1995 3.1879 4.1517
H 24 2.2900 6.7055 3.6200 4.0130 4.0601 4.9340
H 25 2.1114 6.6898 3.0634 3.8121 4.0750 4.6403
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 1.0001 0.0000
C 10 2.6457 2.6458 3.0000 0.0000
C 11 4.0000 4.3589 4.5826 1.7320 0.0000
C 12 4.5826 5.1962 5.2915 2.6457 1.0000 0.0000
H 13 2.5068 1.5967 2.3451 1.4156 3.1022 4.0507
H 14 2.5069 1.0812 2.0296 2.1830 3.8918 4.8282
H 15 1.0812 2.5069 2.0295 2.1829 3.1671 3.6167
H 16 1.5967 2.5068 2.3451 1.4155 2.4267 2.9898
H 17 0.6200 2.0295 1.0812 3.2657 4.5875 5.1245
H 18 2.3452 0.6200 1.5969 2.8114 4.5429 5.4395
H 19 2.0295 0.6200 1.0813 3.2657 4.9779 5.8077
H 20 0.6200 2.3452 1.5968 2.8113 3.9399 4.3997
H 21 4.5875 4.8281 5.1245 2.1828 0.6200 1.0813
H 22 3.9399 4.0506 4.3997 1.4155 0.6200 1.5968
H 23 4.1339 4.9156 4.9081 2.5121 1.1766 0.6200
H 24 5.0104 5.7415 5.7744 3.2379 1.6199 0.6200
H 25 5.0675 5.5322 5.7166 2.9083 1.1766 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 2.6463 2.9533 0.0000
H 16 2.1561 2.6463 0.7971 0.0000
H 17 3.0556 2.9499 1.5278 2.1652 0.0000
H 18 1.5278 0.7846 3.0557 2.9499 2.6463 0.0000
H 19 2.1652 1.5278 2.9499 3.0556 2.1561 0.7971
H 20 2.9499 3.0557 0.7846 1.5278 0.7971 2.9533
H 21 3.4641 4.2612 3.7809 3.0298 5.1826 4.9562
H 22 2.6670 3.4641 3.2390 2.4518 4.5499 4.1621
H 23 3.9245 4.6702 3.1224 2.5683 4.6468 5.2197
H 24 4.6496 5.4201 3.9970 3.4401 5.5225 6.0118
H 25 4.2641 5.0577 4.1450 3.4714 5.6300 5.7183
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.6463 0.0000
H 21 5.4479 4.5499 0.0000
H 22 4.6694 3.9767 0.7971 0.0000
H 23 5.5135 3.8966 1.5201 1.7880 0.0000
H 24 6.3469 4.7686 1.6309 2.2128 0.8768 0.0000
H 25 6.1506 4.9295 0.8924 1.6343 1.2399 0.8768
H 25
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H 25 0.0000
ATOMIC CHARGES
O 1 -0.4505345103
O 2 -0.2973014303
O 3 -0.2262574594
N 4 -0.2666322580
C 5 0.0244759160
C 6 0.0244759160
C 7 0.0217878345
C 8 0.0217878345
C 9 0.1363390355
C 10 0.4028728862
C 11 0.0912525334
C 12 -0.0305334432
H 13 0.0469559261
H 14 0.0469559261
H 15 0.0469559261
H 16 0.0469559261
H 17 0.0356901101
H 18 0.0356901101
H 19 0.0356901101
H 20 0.0356901101
H 21 0.0695000356
H 22 0.0695000356
H 23 0.0262276432
H 24 0.0262276432
H 25 0.0262276432
BOND ANGLES
11 1 10 C3 O3 C2 120.001
10 1 11 C2 O3 C3 120.001
1 11 12 O3 C3 C3 120.001
1 11 21 O3 C3 HC 159.996
1 11 22 O3 C3 HC 79.997
6 4 5 C3 Nam C3 120.001
4 5 7 Nam C3 C3 120.001
4 5 15 Nam C3 HC 160.002
4 5 16 Nam C3 HC 79.995
10 4 5 C2 Nam C3 120.001
4 5 7 Nam C3 C3 120.001
4 5 15 Nam C3 HC 160.002
4 5 16 Nam C3 HC 79.995
5 4 6 C3 Nam C3 120.001
4 6 8 Nam C3 C3 119.998
4 6 13 Nam C3 HC 79.998
4 6 14 Nam C3 HC 160.005
10 4 6 C2 Nam C3 119.998
4 6 8 Nam C3 C3 119.998
4 6 13 Nam C3 HC 79.998
4 6 14 Nam C3 HC 160.005
5 4 10 C3 Nam C2 120.001
6 4 10 C3 Nam C2 119.998
15 5 7 HC C3 C3 79.997
5 7 9 C3 C3 C2 120.001
5 7 17 C3 C3 HC 160.004
5 7 20 C3 C3 HC 79.997
16 5 7 HC C3 C3 160.004
5 7 9 C3 C3 C2 120.001
5 7 17 C3 C3 HC 160.004
5 7 20 C3 C3 HC 79.997
7 5 15 C3 C3 HC 79.997
16 5 15 HC C3 HC 80.007
7 5 16 C3 C3 HC 160.004
15 5 16 HC C3 HC 80.007
13 6 8 HC C3 C3 160.004
6 8 9 C3 C3 C2 119.998
6 8 18 C3 C3 HC 79.997
6 8 19 C3 C3 HC 160.004
14 6 8 HC C3 C3 79.997
6 8 9 C3 C3 C2 119.998
6 8 18 C3 C3 HC 79.997
6 8 19 C3 C3 HC 160.004
8 6 13 C3 C3 HC 160.004
14 6 13 HC C3 HC 80.007
8 6 14 C3 C3 HC 79.997
13 6 14 HC C3 HC 80.007
17 7 9 HC C3 C2 79.995
20 7 9 HC C3 C2 160.002
9 7 17 C2 C3 HC 79.995
20 7 17 HC C3 HC 80.007
9 7 20 C2 C3 HC 160.002
17 7 20 HC C3 HC 80.007
18 8 9 HC C3 C2 160.005
19 8 9 HC C3 C2 79.998
9 8 18 C2 C3 HC 160.005
19 8 18 HC C3 HC 80.007
9 8 19 C2 C3 HC 79.998
18 8 19 HC C3 HC 80.007
21 11 12 HC C3 C3 80.004
11 12 23 C3 C3 HC 90.001
11 12 24 C3 C3 HC 179.974
11 12 25 C3 C3 HC 89.999
22 11 12 HC C3 C3 160.002
11 12 23 C3 C3 HC 90.001
11 12 24 C3 C3 HC 179.974
11 12 25 C3 C3 HC 89.999
12 11 21 C3 C3 HC 80.004
22 11 21 HC C3 HC 79.999
12 11 22 C3 C3 HC 160.002
21 11 22 HC C3 HC 79.999
24 12 23 HC C3 HC 90.000
25 12 23 HC C3 HC 179.974
23 12 24 HC C3 HC 90.000
25 12 24 HC C3 HC 90.000
23 12 25 HC C3 HC 179.974
24 12 25 HC C3 HC 90.000
TORSION ANGLES
11 1 10 3 0.026
11 1 10 4 179.974
10 1 11 12 179.974
10 1 11 21 0.026
10 1 11 22 0.026
6 4 5 7 0.026
6 4 5 15 179.974
6 4 5 16 179.974
10 4 5 7 179.974
10 4 5 15 0.026
10 4 5 16 0.026
5 4 6 8 0.026
5 4 6 13 179.974
5 4 6 14 179.974
10 4 6 8 179.974
10 4 6 13 0.026
10 4 6 14 0.026
5 4 10 1 0.026
5 4 10 3 179.974
6 4 10 1 179.974
6 4 10 3 0.026
4 5 7 9 0.026
4 5 7 17 179.974
4 5 7 20 179.974
15 5 7 9 179.974
15 5 7 17 0.026
15 5 7 20 0.026
16 5 7 9 179.974
16 5 7 17 0.026
16 5 7 20 0.026
4 6 8 9 0.026
4 6 8 18 179.974
4 6 8 19 179.974
13 6 8 9 179.974
13 6 8 18 0.026
13 6 8 19 0.026
14 6 8 9 179.974
14 6 8 18 0.026
14 6 8 19 0.026
5 7 9 2 179.974
5 7 9 8 0.026
17 7 9 2 0.026
17 7 9 8 179.974
20 7 9 2 0.026
20 7 9 8 179.974
6 8 9 2 179.974
6 8 9 7 0.026
18 8 9 2 0.026
18 8 9 7 179.974
19 8 9 2 0.026
19 8 9 7 179.974
1 11 12 23 0.026
1 11 12 24 179.974
1 11 12 25 179.974
21 11 12 23 179.974
21 11 12 24 0.026
21 11 12 25 0.026
22 11 12 23 179.974
22 11 12 24 0.026
22 11 12 25 0.026
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