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(3-Hydroxy-3-thiophen-2-yl-propyl)-methyl-carbamic acid tert-butyl ester |
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ID: B204086 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(CCN(C)C(=O)OC(C)(C)C)O)sccc1 FORMULA: C13H21NO3S
MASS: 271.3757
EXACT MASS: 271.1242145
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 O 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0374 0.5979 0.0000
C 4 1.5839 1.0356 0.5979 0.0000
N 5 2.0730 1.5819 1.0356 0.5979 0.0000
O 6 1.0374 0.5979 1.0356 1.1958 1.7937 0.0000
S 7 0.6000 1.0692 1.6040 2.1040 2.6323 1.2520
C 8 0.9708 1.5526 1.9973 2.5546 3.0294 1.8352
C 9 0.9708 1.5526 1.8352 2.4299 2.8168 1.9974
C 10 0.6000 1.0692 1.2520 1.8498 2.2178 1.6040
C 11 2.6081 2.0712 1.5819 1.0356 0.5979 2.1558
O 12 2.7409 2.3910 1.7931 1.5811 1.0346 2.7392
C 13 3.1651 2.7395 2.1554 1.7931 1.1952 2.9890
C 14 3.5849 3.2154 2.6191 2.3301 1.7388 3.5194
C 15 2.8107 2.3210 1.7740 1.3101 0.7408 2.4893
C 16 3.6384 3.1635 2.6060 2.1554 1.5816 3.3285
C 17 2.1569 1.7931 1.1952 1.0347 0.5969 2.1550
O 18 1.7942 1.5811 1.0346 1.1948 1.0347 2.0703
S 7 C 8 C 9 C 10 C 11 O 12
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S 7 0.0000
C 8 0.6000 0.0000
C 9 0.9708 0.6000 0.0000
C 10 0.9708 0.9708 0.6000 0.0000
C 11 3.1394 3.5758 3.3976 2.8009 0.0000
O 12 3.3390 3.6075 3.2449 2.6701 1.1948 0.0000
C 13 3.7518 4.0772 3.7602 3.1712 1.0347 0.5979
C 14 4.1821 4.4515 4.0760 3.5085 1.6327 0.8456
C 15 3.3731 3.7612 3.5185 2.9188 0.4368 0.8456
C 16 4.2093 4.5769 4.2969 3.7012 1.1952 1.1958
C 17 2.7523 3.0481 2.7254 2.1356 1.0348 0.5979
O 18 2.3917 2.5988 2.2115 1.6450 1.5812 1.0356
C 13 C 14 C 15 C 16 C 17 O 18
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C 13 0.0000
C 14 0.5979 0.0000
C 15 0.5980 1.1959 0.0000
C 16 0.5979 0.8456 0.8455 0.0000
C 17 1.0356 1.4315 0.9005 1.5819 0.0000
O 18 1.5819 1.8653 1.4970 2.1558 0.5979 0.0000
ATOMIC CHARGES
C 1 0.0373041545
C 2 0.1818357546
C 3 0.0596166950
C 4 0.0997806967
N 5 -0.2441686161
O 6 -0.2176939565
S 7 -0.0883043644
C 8 0.0351995815
C 9 0.0072313381
C 10 0.0051540402
C 11 0.1182801195
O 12 -0.4417876240
C 13 0.1378299096
C 14 0.0437415187
C 15 0.0437415187
C 16 0.0437415187
C 17 0.4046940445
O 18 -0.2261963293
BOND ANGLES
7 1 2 S2 Car C3 126.002
1 2 3 Car C3 C3 119.995
1 2 6 Car C3 O3 120.001
6 2 3 O3 C3 C3 120.004
2 3 4 C3 C3 C3 119.992
3 2 6 C3 C3 O3 120.004
2 1 7 C3 Car S2 126.002
1 7 8 Car S2 Car 108.003
17 5 11 C2 Nam C3 120.014
11 5 17 C3 Nam C2 120.014
5 17 18 Nam C2 O2 120.005
17 12 13 C2 O3 C3 120.009
12 13 14 O3 C3 C3 90.008
12 13 15 O3 C3 C3 90.005
12 13 16 O3 C3 C3 179.974
15 13 14 C3 C3 C3 179.974
16 13 14 C3 C3 C3 90.000
14 13 15 C3 C3 C3 179.974
16 13 15 C3 C3 C3 89.987
14 13 16 C3 C3 C3 90.000
15 13 16 C3 C3 C3 89.987
13 12 17 C3 O3 C2 120.009
12 17 18 O3 C2 O2 120.009
TORSION ANGLES
7 1 2 3 179.974
7 1 2 6 0.026
10 1 2 3 0.026
10 1 2 6 179.974
1 2 3 4 179.974
6 2 3 4 0.026
2 3 4 5 179.974
3 4 5 11 179.974
3 4 5 17 0.026
2 1 7 8 179.974
10 1 7 8 0.026
1 7 8 9 0.026
7 8 9 10 0.026
8 9 10 1 0.026
9 10 1 2 179.974
9 10 1 7 0.026
4 5 17 18 0.026
4 5 17 12 179.974
11 5 17 18 179.974
11 5 17 12 0.026
17 12 13 14 179.974
17 12 13 15 0.026
17 12 13 16 0.026
13 12 17 5 0.026
13 12 17 18 179.974
CHIRAL ATOMS
C 2 is chiral: counterclockwise
N 5 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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