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[2-Hydroxy-2-(4-methoxy-phenyl)-ethyl]-carbamic acid tert-butyl ester
[2-Hydroxy-2-(4-methoxy-phenyl)-ethyl]-carbamic acid tert-butyl ester ID: B204074
CAS:126395-30-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              -----------
   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
   2    1    6  Car  Car  Car    120.001
   1    2   18  Car  Car   O3    119.672
   3    2   18  Car  Car   O3    120.327
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   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    119.999
   5    7    8  Car   C3   C3    119.997
   5    7   10  Car   C3   O3    120.004
   8    7   10   C3   C3   O3    119.999
   7    8    9   C3   C3  Nam    119.997
   8    9   16   C3  Nam   C2    119.802
  12   11   16   C3   O3   C2    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
  13   12   14   C3   C3   C3    179.974
  13   12   15   C3   C3   C3     89.995
  14   12   15   C3   C3   C3     90.008
   9   16   17  Nam   C2   O2    179.798
   9   16   11  Nam   C2   O3     60.206
  11   16   17   O3   C2   O2    119.996
   2   18   19  Car   O3   C3     59.668


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
   3    4    5    7    179.974