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(2-Hydroxy-2-p-tolyl-ethyl)-carbamic acid tert-butyl ester
(2-Hydroxy-2-p-tolyl-ethyl)-carbamic acid tert-butyl ester ID: B204077
CAS:778617-30-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)C	
FORMULA: C14H21NO3
MASS: 251.3214
EXACT MASS: 251.1521435
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   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     1.5854     1.0374     0.5979     1.0374 
   C   8    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 
   N   9    2.6098     2.7440     2.3947     1.7947     1.5819     2.0730 
   O  10    1.7968     2.1598     2.0748     1.5838     1.0356     1.1968 
   C  11    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   O  12    2.1570     2.3935     2.1570     1.5813     1.1935     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     1.7380 
   C  15    1.3116     1.5919     1.4750     1.0017     0.4358     0.7405 
   C  16    1.5821     2.0729     2.1577     1.7947     1.1947     1.0336 
   C  17    2.7411     2.9914     2.7412     2.1551     1.7915     2.1550 
   O  18    2.9904     3.3309     3.1653     2.6058     2.1536     2.3904 

              C   7      C   8      N   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   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 
   C  11    2.3958     2.7440     3.3331     2.7440     0.0000 
   O  12    0.5956     0.5968     0.5991     0.5967     2.9914     0.0000 
   C  13    0.5969     1.0357     1.1970     0.0022     2.7419     0.5979 
   C  14    1.1536     1.4307     1.3372     0.5961     3.3126     0.8456 
   C  15    0.3112     0.9018     1.3389     0.5998     2.1857     0.8456 
   C  16    1.0357     1.5824     1.7949     0.5991     2.6080     1.1958 
   C  17    1.1936     1.0337     0.5969     1.0336     3.5894     0.5979 
   O  18    1.5798     1.5802     1.1948     1.1936     3.9226     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     1.1959     0.0000 
   C  16    0.5979     0.8456     0.8455     0.0000 
   C  17    1.0356     0.9004     1.4315     1.5819     0.0000 
   O  18    1.1958     0.7409     1.7395     1.5819     0.5979     0.0000 




ATOMIC CHARGES
   C   1   -0.0045003066
   C   2   -0.0218673531
   C   3   -0.0045003066
   C   4   -0.0021036978
   C   5    0.0094458151
   C   6   -0.0021036978
   C   7    0.1959227193
   C   8    0.1559682003
   N   9   -0.1656435877
   O  10   -0.2163738536
   C  11    0.0310264177
   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
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   1    2   11  Car  Car   C3    120.004
   3    2   11  Car  Car   C3    119.995
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    119.996
   6    5    7  Car  Car   C3    120.004
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C3   C3    120.009
   5    7   10  Car   C3   O3    119.996
   8    7   10   C3   C3   O3    119.996
   7    8    9   C3   C3  Nam    120.009
   8    9   17   C3  Nam   C2    119.804
  13   12   17   C3   O3   C2    119.992
  12   13   14   O3   C3   C3     90.000
  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     90.008
  15   13   16   C3   C3   C3     89.992
   9   17   18  Nam   C2   O2    179.808
   9   17   12  Nam   C2   O3     60.188
  12   17   18   O3   C2   O2    120.004


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    179.974
  13   12   17    9    179.974
  13   12   17   18      0.026


CHIRAL ATOMS
  13   12   17   18      0.026