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[2-Hydroxy-2-(4-iodo-phenyl)-ethyl]-carbamic acid tert-butyl ester |
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ID: B204079 CAS:939757-29-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)I FORMULA: C13H18INO3
MASS: 363.1914
EXACT MASS: 363.0331414
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 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.5854 1.7979 1.5855 1.0375 0.5979 1.0374
C 8 2.0748 2.1598 1.7968 1.1969 1.0356 1.5839
N 9 2.6098 2.7440 2.3948 1.7948 1.5819 2.0730
O 10 1.7969 2.1599 2.0749 1.5839 1.0356 1.1969
I 11 1.0375 0.5979 1.0374 1.5854 1.7979 1.5855
O 12 2.1570 2.3935 2.1571 1.5814 1.1936 1.5813
C 13 1.7946 2.1576 2.0729 1.5822 1.0337 1.1946
C 14 2.3314 2.7371 2.6708 2.1722 1.6316 1.7379
C 15 1.3116 1.5919 1.4750 1.0017 0.4358 0.7405
C 16 1.5822 2.0729 2.1578 1.7948 1.1948 1.0337
C 17 2.7411 2.9914 2.7412 2.1551 1.7915 2.1550
O 18 2.9904 3.3309 3.1653 2.6059 2.1537 2.3904
C 7 C 8 N 9 O 10 I 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
I 11 2.3958 2.7440 3.3331 2.7441 0.0000
O 12 0.5956 0.5969 0.5991 0.5967 2.9915 0.0000
C 13 0.5968 1.0357 1.1970 0.0023 2.7419 0.5979
C 14 1.1535 1.4308 1.3372 0.5959 3.3126 0.8455
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 3.9227 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 0.5979 1.1958 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 0.7411 1.7396 1.5819 0.5980 0.0000
ATOMIC CHARGES
C 1 0.0055372823
C 2 0.0300453136
C 3 0.0055372823
C 4 -0.0013462052
C 5 0.0094921570
C 6 -0.0013462052
C 7 0.1959232951
C 8 0.1559682028
N 9 -0.1656435877
O 10 -0.2163738511
I 11 -0.0425233345
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 I Car Car 119.995
2 3 4 Car Car Car 119.999
7 5 6 C3 Car Car 119.995
5 6 1 Car Car Car 119.999
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 I 119.995
17 12 13 C2 O3 C3 120.009
12 13 14 O3 C3 C3 90.000
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 89.992
14 13 15 C3 C3 C3 179.974
16 13 15 C3 C3 C3 90.000
14 13 16 C3 C3 C3 89.992
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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