|
(3-Hydroxy-3-phenyl-propyl)-carbamic acid tert-butyl ester |
|
|
|
ID: B204084 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(CCNC(=O)OC(C)(C)C)O)ccccc1 FORMULA: C14H21NO3
MASS: 251.3214
EXACT MASS: 251.1521435
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 O 6
------------------------------------------------------------------
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 1.0375 0.5980 1.0356 1.1959 1.7937 0.0000
C 7 0.6000 1.0392 1.5854 2.0748 2.6098 1.1990
C 8 1.0392 1.5874 2.0766 2.6117 3.1122 1.7990
C 9 1.1999 1.7999 2.1618 2.7460 3.1697 2.1618
C 10 1.0391 1.5874 1.7989 2.3968 2.7447 2.0766
C 11 0.5999 1.0391 1.1989 1.7968 2.1584 1.5855
O 12 3.1068 2.6045 2.0694 1.5802 1.0338 2.7384
C 13 3.6370 3.1050 2.6044 2.0694 1.5800 3.1622
C 14 3.9297 3.4432 2.8945 2.4244 1.8636 3.5824
C 15 3.4247 2.8534 2.4295 1.8445 1.4951 2.8073
C 16 4.1854 3.6351 3.1619 2.6044 2.1539 3.6352
C 17 2.6063 2.0694 1.5800 1.0338 0.5961 2.1542
O 18 2.0712 1.5802 1.0338 0.5966 0.0019 1.7924
C 7 C 8 C 9 C 10 C 11 O 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.6000 0.0000
C 9 1.0391 0.5999 0.0000
C 10 1.1999 1.0391 0.6000 0.0000
C 11 1.0391 1.1999 1.0392 0.6000 0.0000
O 12 3.6387 4.1460 4.1893 3.7365 3.1643 0.0000
C 13 4.1442 4.6734 4.7497 4.3143 3.7345 0.5979
C 14 4.4733 4.9676 4.9774 4.4952 3.9421 0.8456
C 15 3.8799 4.4408 4.5892 4.2113 3.6151 0.8455
C 16 4.6715 5.2161 5.3184 4.8969 4.3123 1.1958
C 17 3.1086 3.6405 3.7380 3.3320 2.7408 0.5979
O 18 2.6080 3.1104 3.1678 2.7428 2.1565 1.0356
C 13 C 14 C 15 C 16 C 17 O 18
------------------------------------------------------------------
C 13 0.0000
C 14 0.5979 0.0000
C 15 0.5979 1.1958 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 1.4969 2.1558 0.5979 0.0000
ATOMIC CHARGES
C 1 0.0077496259
C 2 0.1760146385
C 3 0.0610134224
C 4 0.1216358601
N 5 -0.1686330585
O 6 -0.2182375026
C 7 -0.0018382213
C 8 -0.0002448710
C 9 -0.0000180776
C 10 -0.0002448710
C 11 -0.0018382213
O 12 -0.4407971781
C 13 0.1378771149
C 14 0.0437421792
C 15 0.0437421792
C 16 0.0437421792
C 17 0.4209019556
O 18 -0.2245671538
BOND ANGLES
7 1 2 Car Car C3 119.999
1 2 3 Car C3 C3 120.004
1 2 6 Car C3 O3 120.001
6 2 3 O3 C3 C3 119.996
2 3 4 C3 C3 C3 120.009
3 2 6 C3 C3 O3 119.996
2 1 7 C3 Car Car 119.999
1 7 8 Car Car Car 119.999
17 12 13 C2 O3 C3 120.009
12 13 14 O3 C3 C3 90.008
12 13 15 O3 C3 C3 90.000
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 89.992
14 13 16 C3 C3 C3 90.000
15 13 16 C3 C3 C3 89.992
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
11 1 2 3 0.026
11 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 17 179.974
2 1 7 8 179.974
11 1 7 8 0.026
1 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
9 10 11 1 0.026
10 11 1 2 179.974
10 11 1 7 0.026
4 5 17 18 0.026
4 5 17 12 179.974
17 12 13 14 179.974
17 12 13 15 0.026
17 12 13 16 0.026
13 12 17 5 179.974
13 12 17 18 179.974
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 13 is chiral: counterclockwise
|