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4-(2-tert-Butoxycarbonylamino-1-hydroxy-ethyl)-benzoic acid methyl ester
4-(2-tert-Butoxycarbonylamino-1-hydroxy-ethyl)-benzoic acid methyl ester ID: B204076
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)C(=O)OC	
FORMULA: C15H21NO5
MASS: 295.3309
EXACT MASS: 295.1419728
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5220     0.0000 
   C   3    0.9042     0.5221     0.0000 
   C   4    1.0441     0.9042     0.5221     0.0000 
   C   5    0.9042     1.0441     0.9042     0.5220     0.0000 
   C   6    0.5220     0.9041     1.0441     0.9041     0.5220     0.0000 
   C   7    1.3794     1.5643     1.3795     0.9026     0.5202     0.9026 
   C   8    1.8053     1.8793     1.5635     1.0414     0.9011     1.3781 
   N   9    2.2707     2.3875     2.0837     1.5616     1.3764     1.8037 
   O  10    1.5634     1.8792     1.8053     1.3781     0.9011     1.0414 
   O  11    1.7991     2.0027     1.7996     1.3010     0.9586     1.3004 
   C  12    1.4442     1.7809     1.7389     1.3379     0.8391     0.9230 
   C  13    1.9943     2.3672     2.3358     1.9187     1.4335     1.4842 
   C  14    0.9536     1.2060     1.1431     0.7833     0.2615     0.4650 
   C  15    1.2844     1.7457     1.8773     1.6132     1.0975     0.8533 
   C  16    2.3826     2.6005     2.3830     1.8731     1.5565     1.8727 
   O  17    2.6394     2.9456     2.8115     2.3285     1.9266     2.1175 
   C  18    0.9076     0.5247     0.9054     1.3830     1.5688     1.3844 
   O  19    1.4563     1.1226     1.4549     1.9580     2.1667     1.9590 
   O  20    1.0871     0.5669     0.4914     1.0111     1.3721     1.4009 
   C  21    0.9784     0.6395     0.1302     0.4165     0.8496     1.0554 

              C   7      C   8      N   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5203     0.0000 
   N   9    0.9011     0.5202     0.0000 
   O  10    0.5203     0.9011     1.0405     0.0000 
   O  11    0.4384     0.4854     0.5664     0.4837     0.0000 
   C  12    0.5371     0.9767     1.1620     0.1386     0.5979     0.0000 
   C  13    1.0491     1.3290     1.2743     0.5408     0.8456     0.5980 
   C  14    0.4376     0.9258     1.3387     0.6790     0.8456     0.5979 
   C  15    1.0487     1.5452     1.7592     0.7207     1.1958     0.5979 
   C  16    1.0363     0.8978     0.5189     0.8970     0.5979     1.0356 
   O  17    1.4325     1.4476     1.1169     1.0773     1.0356     1.1959 
   C  18    2.0890     2.3916     2.9042     2.3924     2.5274     2.2885 
   O  19    2.6869     2.9809     3.4961     2.9816     3.1253     2.8739 
   O  20    1.8640     2.0514     2.5713     2.2683     2.2885     2.1912 
   C  21    1.3006     1.4540     1.9737     1.7468     1.7117     1.6887 

              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     1.4315     1.5819     0.0000 
   O  17    0.7410     1.7396     1.5819     0.5980     0.0000 
   C  18    2.8660     1.7249     2.1913     3.1253     3.4637     0.0000 
   O  19    3.4431     2.3191     2.7325     3.7231     4.0557     0.5979 
   O  20    2.7890     1.5936     2.2541     2.8739     3.2934     0.5979 
   C  21    2.2825     1.0997     1.8679     2.2885     2.7325     1.0356 

              O  19      O  20      C  21
              ---------------------------------
   O  19    0.0000 
   O  20    1.0356     0.0000 
   C  21    1.5819     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0061938604
   C   2    0.0756307300
   C   3    0.0061938604
   C   4   -0.0015723065
   C   5    0.0094708194
   C   6   -0.0015723065
   C   7    0.1959229861
   C   8    0.1559682014
   N   9   -0.1656435877
   O  10   -0.2163738525
   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    0.3413211976
   O  19   -0.2448926038
   O  20   -0.4413272146
   C  21    0.2559505657


BOND ANGLES
   2    1    6  Car  Car  Car    119.998
   1    2   18  Car  Car   C2    120.245
   3    2   18  Car  Car   C2    119.748
   1    2    3  Car  Car  Car    120.008
   2    3    4  Car  Car  Car    119.985
   3    4    5  Car  Car  Car    120.008
   4    5    6  Car  Car  Car    119.998
   4    5    7  Car  Car   C3    120.000
   6    5    7  Car  Car   C3    120.002
   1    6    5  Car  Car  Car    120.004
   5    7   10  Car   C3   O3    120.000
   8    7   10   C3   C3   O3    119.995
   5    7    8  Car   C3   C3    120.005
   7    8    9   C3   C3  Nam    120.005
   8    9   16   C3  Nam   C2    119.548
  12   11   16   C3   O3   C2    120.009
  11   12   13   O3   C3   C3     90.005
  11   12   14   O3   C3   C3     90.008
  11   12   15   O3   C3   C3    179.974
  13   12   14   C3   C3   C3    179.974
  13   12   15   C3   C3   C3     89.987
  14   12   15   C3   C3   C3     90.000
   9   16   17  Nam   C2   O2    179.547
   9   16   11  Nam   C2   O3     60.457
  11   16   17   O3   C2   O2    119.996
   2   18   19  Car   C2   O2    179.751
   2   18   20  Car   C2   O3     60.240
  19   18   20   O2   C2   O3    120.009
  18   20   21   C2   O3   C3    120.009


TORSION ANGLES
   7    8    9   16      0.026
   8    9   16   17    179.974
   8    9   16   11      0.026
   1    2   18   19      0.026
   1    2   18   20    179.974
   3    2   18   19    179.974
   3    2   18   20      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
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
  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
   4    5    6    1      0.026
   7    5    6    1    179.974
   5    6    1    2      0.026
   4    5    7   10    179.974
   4    5    7    8      0.026
   6    5    7   10      0.026
   6    5    7    8    179.974
  10    7    8    9      0.026
   5    7    8    9    179.974
   2   18   20   21      0.026
  19   18   20   21    179.974


CHIRAL ATOMS
  19   18   20   21    179.974