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[2-Hydroxy-2-(4-methoxy-phenyl)-ethyl]-carbamic acid tert-butyl ester |
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ID: B204074 CAS:126395-30-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)OC FORMULA: C14H21NO4
MASS: 267.3208
EXACT MASS: 267.1470582
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 2.0749 2.1599 1.7969 1.1969 1.0357 1.5840
N 9 2.6099 2.7441 2.3949 1.7949 1.5820 2.0731
O 10 1.7969 2.1599 2.0749 1.5839 1.0356 1.1969
O 11 2.1570 2.3935 2.1571 1.5814 1.1936 1.5813
C 12 1.7946 2.1576 2.0729 1.5822 1.0337 1.1946
C 13 2.3315 2.7372 2.6709 2.1723 1.6317 1.7381
C 14 1.3117 1.5919 1.4750 1.0018 0.4358 0.7406
C 15 1.5822 2.0729 2.1578 1.7948 1.1948 1.0337
C 16 2.7411 2.9914 2.7412 2.1551 1.7915 2.1550
O 17 2.9904 3.3309 3.1653 2.6059 2.1537 2.3904
O 18 1.0338 0.5957 1.0372 1.5845 1.7957 1.5823
C 19 1.1938 0.5938 0.5967 1.1967 1.5826 1.5815
C 7 C 8 N 9 O 10 O 11 C 12
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C 7 0.0000
C 8 0.5980 0.0000
N 9 1.0357 0.5979 0.0000
O 10 0.5979 1.0357 1.1959 0.0000
O 11 0.5956 0.5969 0.5992 0.5967 0.0000
C 12 0.5968 1.0357 1.1971 0.0023 0.5979 0.0000
C 13 1.1536 1.4309 1.3372 0.5961 0.8456 0.5980
C 14 0.3111 0.9018 1.3389 0.5998 0.8455 0.5979
C 15 1.0357 1.5825 1.7950 0.5991 1.1958 0.5979
C 16 1.1935 1.0336 0.5968 1.0336 0.5979 1.0356
O 17 1.5798 1.5803 1.1948 1.1936 1.0356 1.1959
O 18 2.3936 2.7426 3.3316 2.7413 2.9893 2.7390
C 19 2.1569 2.3936 2.9916 2.6067 2.7390 2.6046
C 13 C 14 C 15 C 16 O 17 O 18
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C 13 0.0000
C 14 1.1959 0.0000
C 15 0.8456 0.8456 0.0000
C 16 0.9004 1.4314 1.5819 0.0000
O 17 0.7409 1.7395 1.5819 0.5980 0.0000
O 18 3.3097 2.1832 2.6047 3.5871 3.9201 0.0000
C 19 3.1993 2.0119 2.6040 3.3282 3.7327 0.5979
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.0366561729
C 2 0.1387158920
C 3 0.0366561729
C 4 0.0013310044
C 5 0.0096644686
C 6 0.0013310044
C 7 0.1959254853
C 8 0.1559682125
N 9 -0.1656435877
O 10 -0.2163738414
O 11 -0.4407964037
C 12 0.1378771195
C 13 0.0437421792
C 14 0.0437421792
C 15 0.0437421792
C 16 0.4209883097
O 17 -0.2245659126
O 18 -0.4714272038
C 19 0.2524665693
BOND ANGLES
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 119.997
5 7 10 Car C3 O3 120.004
10 7 8 O3 C3 C3 119.999
7 8 9 C3 C3 Nam 119.997
8 7 10 C3 C3 O3 119.999
3 2 18 Car Car O3 120.327
2 18 19 Car O3 C3 59.668
18 2 3 O3 Car Car 120.327
2 3 4 Car Car Car 119.999
16 11 12 C2 O3 C3 120.009
11 12 13 O3 C3 C3 89.996
11 12 14 O3 C3 C3 90.000
11 12 15 O3 C3 C3 179.974
14 12 13 C3 C3 C3 179.974
15 12 13 C3 C3 C3 89.995
13 12 14 C3 C3 C3 179.974
15 12 14 C3 C3 C3 90.008
13 12 15 C3 C3 C3 89.995
14 12 15 C3 C3 C3 90.008
12 11 16 C3 O3 C2 120.009
11 16 17 O3 C2 O2 119.996
TORSION ANGLES
7 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
6 5 7 8 179.974
6 5 7 10 0.026
4 5 7 8 0.026
4 5 7 10 179.974
5 7 8 9 179.974
10 7 8 9 0.026
7 8 9 16 0.026
8 9 16 17 179.974
8 9 16 11 0.026
1 2 18 19 179.974
3 2 18 19 0.026
6 1 2 18 179.974
6 1 2 3 0.026
18 2 3 4 179.974
1 2 3 4 0.026
16 11 12 13 0.026
16 11 12 14 179.974
16 11 12 15 0.026
12 11 16 9 179.974
12 11 16 17 0.026
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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