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[2-(4-Cyano-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester
[2-(4-Cyano-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester ID: B204078
CAS:939757-28-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)C#N	
FORMULA: C14H18N2O3
MASS: 262.3043
EXACT MASS: 262.1317424
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    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5855     1.7980     1.5855     1.0375     0.5979     1.0374 
   C   8    2.0749     2.1599     1.7968     1.1969     1.0356     1.5839 
   N   9    2.6099     2.7441     2.3948     1.7948     1.5819     2.0730 
   O  10    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   O  11    2.1571     2.3936     2.1571     1.5814     1.1936     1.5813 
   C  12    1.7947     2.1578     2.0730     1.5823     1.0338     1.1946 
   C  13    2.3315     2.7372     2.6709     2.1723     1.6317     1.7380 
   C  14    1.3117     1.5919     1.4750     1.0017     0.4358     0.7405 
   C  15    1.5823     2.0730     2.1578     1.7948     1.1948     1.0337 
   C  16    2.7412     2.9916     2.7412     2.1551     1.7915     2.1550 
   O  17    2.9905     3.3310     3.1653     2.6059     2.1537     2.3904 
   C  18    1.0370     0.5982     1.0384     1.5862     1.7983     1.5854 
   N  19    1.4329     1.1557     1.6363     2.1764     2.3354     2.0280 

              C   7      C   8      N   9      O  10      O  11      C  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 
   O  11    0.5956     0.5969     0.5991     0.5967     0.0000 
   C  12    0.5969     1.0358     1.1970     0.0022     0.5979     0.0000 
   C  13    1.1536     1.4309     1.3372     0.5960     0.8456     0.5979 
   C  14    0.3112     0.9018     1.3389     0.5999     0.8456     0.5980 
   C  15    1.0357     1.5825     1.7949     0.5991     1.1958     0.5979 
   C  16    1.1936     1.0338     0.5969     1.0336     0.5979     1.0356 
   O  17    1.5798     1.5803     1.1948     1.1936     1.0356     1.1958 
   C  18    2.3962     2.7447     3.3337     2.7442     2.9918     2.7420 
   N  19    2.9294     3.3154     3.8977     3.2203     3.5224     3.2181 

              C  13      C  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1959     0.0000 
   C  15    0.8455     0.8456     0.0000 
   C  16    0.9005     1.4316     1.5819     0.0000 
   O  17    0.7410     1.7396     1.5819     0.5979     0.0000 
   C  18    3.3127     2.1859     2.6079     3.5898     3.9229     0.0000 
   N  19    3.7641     2.6940     3.0032     4.1185     4.4119     0.5979 

              N  19
              -----------
   N  19    0.0000 



ATOMIC CHARGES
   C   1    0.0100320664
   C   2    0.0684299378
   C   3    0.0100320664
   C   4   -0.0010928402
   C   5    0.0095054498
   C   6   -0.0010928402
   C   7    0.1959234477
   C   8    0.1559682035
   N   9   -0.1656435877
   O  10   -0.2163738504
   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
   C  18    0.1004129563
   N  19   -0.1908306601


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2   18  Car  Car   C1    119.878
   3    2   18  Car  Car   C1    120.126
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car   C3    119.995
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    120.004
   1    6    5  Car  Car  Car    120.003
   5    7    8  Car   C3   C3    119.992
   5    7   10  Car   C3   O3    120.004
   8    7   10   C3   C3   O3    120.004
   7    8    9   C3   C3  Nam    119.992
   8    9   16   C3  Nam   C2    119.812
  12   11   16   C3   O3   C2    119.992
  11   12   13   O3   C3   C3     90.008
  11   12   14   O3   C3   C3     89.995
  11   12   15   O3   C3   C3    179.974
  13   12   14   C3   C3   C3    179.974
  13   12   15   C3   C3   C3     90.000
  14   12   15   C3   C3   C3     89.996
   9   16   17  Nam   C2   O2    179.808
   9   16   11  Nam   C2   O3     60.188
  11   16   17   O3   C2   O2    120.004
   2   18   19  Car   C1   N1    150.122


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      0.026
   3    2   18   19    179.974
   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    179.974
  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
   3    4    5    7    179.974