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[2-(4-Chloro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester |
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ID: B204071 CAS:864539-93-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)Cl FORMULA: C13H18ClNO3
MASS: 271.7399
EXACT MASS: 271.0975211
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0393 0.6001 0.0000
C 4 1.2001 1.0393 0.6000 0.0000
C 5 1.0393 1.2001 1.0392 0.6000 0.0000
C 6 0.6001 1.0393 1.2000 1.0392 0.6000 0.0000
C 7 1.5855 1.7980 1.5855 1.0375 0.5979 1.0374
C 8 2.0749 2.1599 1.7968 1.1969 1.0356 1.5839
N 9 2.6099 2.7441 2.3948 1.7948 1.5819 2.0730
O 10 1.7969 2.1599 2.0749 1.5839 1.0356 1.1969
Cl 11 1.0375 0.5979 1.0375 1.5855 1.7980 1.5856
O 12 2.1571 2.3936 2.1571 1.5814 1.1936 1.5813
C 13 1.7947 2.1577 2.0729 1.5822 1.0337 1.1946
C 14 2.3315 2.7372 2.6709 2.1723 1.6317 1.7380
C 15 1.3117 1.5919 1.4750 1.0017 0.4358 0.7405
C 16 1.5823 2.0730 2.1578 1.7948 1.1948 1.0337
C 17 2.7412 2.9915 2.7412 2.1551 1.7915 2.1550
O 18 2.9905 3.3310 3.1653 2.6059 2.1537 2.3904
C 7 C 8 N 9 O 10 Cl 11 O 12
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C 7 0.0000
C 8 0.5979 0.0000
N 9 1.0356 0.5979 0.0000
O 10 0.5979 1.0356 1.1958 0.0000
Cl 11 2.3959 2.7441 3.3332 2.7442 0.0000
O 12 0.5956 0.5969 0.5991 0.5967 2.9916 0.0000
C 13 0.5968 1.0357 1.1970 0.0023 2.7419 0.5979
C 14 1.1536 1.4309 1.3372 0.5960 3.3127 0.8456
C 15 0.3112 0.9018 1.3389 0.5999 2.1857 0.8456
C 16 1.0357 1.5825 1.7949 0.5991 2.6081 1.1958
C 17 1.1935 1.0337 0.5968 1.0336 3.5894 0.5979
O 18 1.5798 1.5803 1.1948 1.1936 3.9228 1.0356
C 13 C 14 C 15 C 16 C 17 O 18
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C 13 0.0000
C 14 0.5980 0.0000
C 15 0.5979 1.1959 0.0000
C 16 0.5979 0.8455 0.8456 0.0000
C 17 1.0356 0.9005 1.4315 1.5819 0.0000
O 18 1.1959 0.7410 1.7396 1.5819 0.5980 0.0000
ATOMIC CHARGES
C 1 0.0111499181
C 2 0.0576537178
C 3 0.0111499181
C 4 -0.0009157688
C 5 0.0095186424
C 6 -0.0009157688
C 7 0.1959236250
C 8 0.1559682043
N 9 -0.1656435877
O 10 -0.2163738496
Cl 11 -0.0822447013
O 12 -0.4407964037
C 13 0.1378771195
C 14 0.0437421792
C 15 0.0437421792
C 16 0.0437421792
C 17 0.4209883097
O 18 -0.2245659126
BOND ANGLES
11 2 3 Cl Car Car 120.000
2 3 4 Car Car Car 120.003
7 5 6 C3 Car Car 119.995
5 6 1 Car Car Car 120.003
6 5 7 Car Car C3 119.995
5 7 8 Car C3 C3 119.992
5 7 10 Car C3 O3 120.004
10 7 8 O3 C3 C3 120.004
7 8 9 C3 C3 Nam 119.992
8 7 10 C3 C3 O3 120.004
3 2 11 Car Car Cl 120.000
17 12 13 C2 O3 C3 120.009
12 13 14 O3 C3 C3 90.005
12 13 15 O3 C3 C3 90.008
12 13 16 O3 C3 C3 179.974
15 13 14 C3 C3 C3 179.974
16 13 14 C3 C3 C3 89.987
14 13 15 C3 C3 C3 179.974
16 13 15 C3 C3 C3 90.000
14 13 16 C3 C3 C3 89.987
15 13 16 C3 C3 C3 90.000
13 12 17 C3 O3 C2 120.009
12 17 18 O3 C2 O2 119.996
TORSION ANGLES
6 1 2 3 0.026
6 1 2 11 179.974
1 2 3 4 0.026
11 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
4 5 6 1 0.026
7 5 6 1 179.974
5 6 1 2 0.026
4 5 7 8 0.026
4 5 7 10 179.974
6 5 7 8 179.974
6 5 7 10 0.026
5 7 8 9 179.974
10 7 8 9 0.026
7 8 9 17 0.026
8 9 17 18 179.974
8 9 17 12 0.026
17 12 13 14 0.026
17 12 13 15 179.974
17 12 13 16 0.026
13 12 17 9 179.974
13 12 17 18 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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