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tert-butyl 4-(3-hydroxybenzylidene)piperidine-1-carboxylate
tert-butyl 4-(3-hydroxybenzylidene)piperidine-1-carboxylate
ID: BP-11747
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC(=Cc2cc(O)ccc2)CC1)OC(C)(C)C	
FORMULA: C17H23NO3
MASS: 289.3694
EXACT MASS: 289.1677936
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5954     0.0000 
   O   3    0.5993     1.1050     0.0000 
   C   4    2.3949     1.7995     2.8513     0.0000 
   C   5    1.7974     1.2021     2.2625     0.5975     0.0000 
   O   6    0.6011     0.9932     0.9980     2.6821     2.1007     0.0000 
   C   7    1.0375     0.6010     1.6244     1.5863     1.0398     1.1263 
   C   8    1.0341     0.6000     1.3233     1.5869     1.0416     1.5545 
   C   9    2.8551     2.2677     3.3569     0.6033     1.1096     3.0550 
   C  10    1.1096     1.6760     0.6010     3.4469     2.8551     1.2621 
   C  11    1.5831     1.0398     1.9232     1.0375     0.6010     2.0319 
   C  12    1.5861     1.0416     2.1422     1.0378     0.6000     1.7271 
   C  13    3.4468     2.8566     3.9375     1.1096     1.6770     3.6521 
   C  14    3.8398     3.2654     4.3662     1.6281     2.1425     3.9700 
   O  15    4.3740     3.7895     4.8798     2.0636     2.6253     4.5374 
   C  16    3.1782     2.6628     3.7542     1.5236     1.7840     3.1824 
   C  17    2.6947     2.1466     3.2502     0.9534     1.1901     2.7800 
   C  18    1.6240     2.1381     1.0375     3.8359     3.2605     1.8543 
   C  19    1.3290     1.9232     1.0398     3.7217     3.1244     1.1887 
   C  20    1.1885     1.6240     0.5990     3.2614     2.6954     1.5762 
   C  21    3.7221     3.1824     4.2847     1.7877     2.1852     3.7625 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0398     0.0000 
   C   9    1.9289     2.1466     0.0000 
   C  10    2.1422     1.9232     3.9414     0.0000 
   C  11    1.2000     0.6010     1.6281     2.5237     0.0000 
   C  12    0.6010     1.2021     1.3290     2.6947     1.0398     0.0000 
   C  13    2.5259     2.6954     0.5975     4.5264     2.1425     1.9255 
   C  14    2.8566     3.1824     1.0375     4.9406     2.6628     2.2639 
   O  15    3.4161     3.6490     1.5230     5.4641     3.0952     2.8173 
   C  16    2.1425     2.7632     1.0378     4.2847     2.3833     1.6240 
   C  17    1.6810     2.1892     0.6000     3.8039     1.7877     1.1096 
   C  18    2.6589     2.2587     4.3662     0.5975     2.8513     3.1782 
   C  19    2.2625     2.3041     4.1617     0.6000     2.8878     2.8551 
   C  20    2.1852     1.6770     3.8046     0.5959     2.2639     2.6628 
   C  21    2.6954     3.2114     1.1985     4.8317     2.7632     2.1425 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6010     0.0000 
   O  15    0.9540     0.6010     0.0000 
   C  16    1.2000     1.0398     1.6279     0.0000 
   C  17    1.0378     1.1985     1.7859     0.5975     0.0000 
   C  18    4.9367     5.3861     5.8857     4.7917     4.2847     0.0000 
   C  19    4.7574     5.1181     5.6703     4.3662     3.9414     1.0378 
   C  20    4.3670     4.8322     5.3189     4.2861     3.7583     0.5954 
   C  21    1.0398     0.6000     1.1096     0.6010     1.0375     5.3203 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.1959     0.0000 
   C  21    4.9406     4.7958     0.0000 



ATOMIC CHARGES
   C   1    0.4046611229
   N   2   -0.2453549771
   O   3   -0.4417879155
   C   4   -0.0082806132
   C   5   -0.0408074045
   O   6   -0.2261967965
   C   7    0.1010656906
   C   8    0.1010656906
   C   9    0.0025601063
   C  10    0.1378299079
   C  11    0.0436722943
   C  12    0.0436722943
   C  13    0.0420070938
   C  14    0.1957449824
   O  15   -0.2865702218
   C  16    0.0032812611
   C  17    0.0001848709
   C  18    0.0437415187
   C  19    0.0437415187
   C  20    0.0437415187
   C  21    0.0420280573


BOND ANGLES
   2    1    3  Nam   C2   O3    135.311
   2    1    6  Nam   C2   O2    112.220
   3    1    6   O3   C2   O2    112.469
   1    2    7   C2  Nam   C3    120.266
   1    2    8   C2  Nam   C3    119.790
   7    2    8   C3  Nam   C3    119.944
   1    3   10   C2   O3   C3    135.158
   5    4    9   C2   C2  Car    135.052
   4    5   12   C2   C2   C3    120.140
   4    5   11   C2   C2   C3    119.917
  11    5   12   C3   C2   C3    119.944
   2    7   12  Nam   C3   C3    120.113
   2    8   11  Nam   C3   C3    119.944
   4    9   13   C2  Car  Car    135.052
   4    9   17   C2  Car  Car    104.808
  13    9   17  Car  Car  Car    120.140
   3   10   18   O3   C3   C3    119.917
   3   10   19   O3   C3   C3    119.944
   3   10   20   O3   C3   C3     60.056
  18   10   19   C3   C3   C3    120.140
  18   10   20   C3   C3   C3     59.860
  19   10   20   C3   C3   C3    179.974
   5   11    8   C2   C3   C3    120.113
   5   12    7   C2   C3   C3    119.944
   9   13   14  Car  Car  Car    119.917
  13   14   15  Car  Car   O3    105.056
  13   14   21  Car  Car  Car    119.944
  15   14   21   O3  Car  Car    135.000
  17   16   21  Car  Car  Car    119.917
   9   17   16  Car  Car  Car    120.140
  14   21   16  Car  Car  Car    119.944


TORSION ANGLES
   7    2    1    3    179.974
   7    2    1    6      0.026
   8    2    1    3      0.026
   8    2    1    6    179.974
  10    3    1    2    179.974
  10    3    1    6      0.026
   9    4    5   12      0.026
   9    4    5   11    179.974
   4    5   12    7    179.974
  11    5   12    7      0.026
  12    7    2    1    179.974
  12    7    2    8      0.026
  11    8    2    1    179.974
  11    8    2    7      0.026
  13    9    4    5    179.974
  17    9    4    5      0.026
  18   10    3    1    179.974
  19   10    3    1      0.026
  20   10    3    1    179.974
   5   11    8    2      0.026
   5   12    7    2      0.026
  14   13    9    4    179.974
  14   13    9   17      0.026
  15   14   13    9    179.974
  21   14   13    9      0.026
  21   16   17    9      0.026
  16   17    9    4    179.974
  16   17    9   13      0.026
  16   21   14   13      0.026
  16   21   14   15    179.974
   8   11    5    4    179.974
   8   11    5   12      0.026
  14   21   16   17      0.026