Sign In Join Free

Products Information

(3-Hydroxy-3-phenyl-propyl)-carbamic acid tert-butyl ester
(3-Hydroxy-3-phenyl-propyl)-carbamic acid tert-butyl ester ID: B204084
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


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
   2    1    7   C3  Car  Car    119.999
   2    1   11   C3  Car  Car    120.001
   7    1   11  Car  Car  Car    120.001
   1    2    3  Car   C3   C3    120.004
   1    2    6  Car   C3   O3    120.001
   3    2    6   C3   C3   O3    119.996
   2    3    4   C3   C3   C3    120.009
   3    4    5   C3   C3  Nam    120.009
   4    5   17   C3  Nam   C2    119.964
   1    7    8  Car  Car  Car    119.999
   7    8    9  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    119.999
   1   11   10  Car  Car  Car    120.001
  13   12   17   C3   O3   C2    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
  14   13   15   C3   C3   C3    179.974
  14   13   16   C3   C3   C3     90.000
  15   13   16   C3   C3   C3     89.992
   5   17   18  Nam   C2   O2      0.045
   5   17   12  Nam   C2   O3    119.964
  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
  13   12   17   18    179.974