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tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
ID: BP-12044
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC(c2c(F)cccc2O)CC1)OC(C)(C)C	
FORMULA: C16H22FNO3
MASS: 295.3492
EXACT MASS: 295.1583718
INTERATOMIC DISTANCES

              C   1      N   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.5000     0.0000 
   C   3    6.0000     4.5000     0.0000 
   O   4    1.4973     2.5965     6.8733     0.0000 
   O   5    1.5008     2.5986     6.8740     2.5959     0.0000 
   C   6    4.5000     3.0000     1.5000     5.4076     5.4086     0.0000 
   C   7    2.5965     1.4973     3.9676     3.0000     3.9672     2.5965 
   C   8    2.5986     1.5008     3.9689     3.9672     3.0000     2.5986 
   C   9    6.8740     5.4086     1.5008     7.9365     7.5000     2.5986 
   C  10    6.8733     5.4076     1.4973     7.5000     7.9365     2.5965 
   C  11    2.5965     3.9676     8.3512     1.5000     2.9981     6.8733 
   C  12    3.9689     2.5986     2.5986     5.1951     4.5000     1.5008 
   C  13    3.9676     2.5965     2.5965     4.5000     5.1951     1.4973 
   F  14    6.5391     5.1971     2.6000     7.7936     6.8740     3.0017 
   O  15    6.5375     5.1951     2.5959     6.8740     7.7936     2.9981 
   C  16    8.9958     7.4958     2.9958     9.8316     9.8321     4.4958 
   C  17    8.3518     6.8740     2.5986     9.3669     9.0000     3.9689 
   C  18    8.3512     6.8733     2.5965     9.0000     9.3669     3.9676 
   C  19    3.8074     4.9658     9.0635     2.3802     4.4645     7.6475 
   C  20    2.1257     3.6220     8.1191     2.0231     1.7570     6.6196 
   C  21    3.8668     5.3270     9.7802     2.9862     3.7835     8.2902 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5959     0.0000 
   C   9    5.1951     4.5000     0.0000 
   C  10    4.5000     5.1951     2.5959     0.0000 
   C  11    4.5000     5.1951     9.3669     9.0000     0.0000 
   C  12    2.9981     1.5000     3.0000     3.9672     6.5375     0.0000 
   C  13    1.5000     2.9981     3.9672     3.0000     6.0000     2.5959 
   F  14    5.4075     3.9689     1.5008     3.9674     9.1236     2.5986 
   O  15    3.9689     5.4075     3.9674     1.5008     8.3518     4.4989 
   C  16    6.8691     6.8699     2.5949     2.5929    11.3202     5.4045 
   C  17    6.5375     6.0000     1.5000     2.9981    10.8161     4.5000 
   C  18    6.0000     6.5375     2.9981     1.5000    10.5000     5.1951 
   C  19    5.0981     6.3448    10.2223     9.4988     1.5009     7.5610 
   C  20    4.6145     4.5041     8.9352     8.9913     1.4976     5.9697 
   C  21    5.9806     6.4160    10.7326    10.4782     1.4975     7.8320 

              C  13      F  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   F  14    4.4989     0.0000 
   O  15    2.5986     5.1959     0.0000 
   C  16    5.4035     3.9667     3.9640     0.0000 
   C  17    5.1951     2.5986     4.4989     1.4987     0.0000 
   C  18    4.5000     4.4989     2.5986     1.4952     2.5959     0.0000 
   C  19    6.5500    10.1580     8.6388    11.9530    11.6149    10.9836 
   C  20    6.0534     8.4653     8.5834    11.1142    10.4253    10.4735 
   C  21    7.4795    10.3830     9.8491    12.7630    12.2010    11.9778 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    2.9874     0.0000 
   C  21    2.0252     2.0267     0.0000 



ATOMIC CHARGES
   C   1    0.4046425479
   N   2   -0.2460022218
   C   3    0.0439235483
   O   4   -0.4417880823
   O   5   -0.2261970639
   C   6    0.0311076282
   C   7    0.0970610214
   C   8    0.0970610214
   C   9    0.1391871700
   C  10    0.1938572972
   C  11    0.1378299069
   C  12    0.0262010074
   C  13    0.0262010074
   F  14   -0.2044000456
   O  15   -0.2868337802
   C  16    0.0055649871
   C  17    0.0295174991
   C  18    0.0418419956
   C  19    0.0437415187
   C  20    0.0437415187
   C  21    0.0437415187


BOND ANGLES
   2    1    4  Nam   C2   O3    120.060
   2    1    5  Nam   C2   O2    119.982
   4    1    5   O3   C2   O2    119.958
   1    2    7   C2  Nam   C3    120.060
   1    2    8   C2  Nam   C3    119.982
   7    2    8   C3  Nam   C3    119.958
   6    3    9   C3  Car  Car    119.982
   6    3   10   C3  Car  Car    120.060
   9    3   10  Car  Car  Car    119.958
   1    4   11   C2   O3   C3    120.060
   3    6   13  Car   C3   C3    120.060
   3    6   12  Car   C3   C3    119.982
  12    6   13   C3   C3   C3    119.958
   2    7   13  Nam   C3   C3    120.060
   2    8   12  Nam   C3   C3    119.982
   3    9   14  Car  Car    F    120.037
   3    9   17  Car  Car  Car    119.982
  14    9   17    F  Car  Car    119.982
   3   10   15  Car  Car   O3    119.958
   3   10   18  Car  Car  Car    120.060
  15   10   18   O3  Car  Car    119.982
   4   11   19   O3   C3   C3    104.962
   4   11   20   O3   C3   C3     84.894
   4   11   21   O3   C3   C3    170.063
  19   11   20   C3   C3   C3    170.144
  19   11   21   C3   C3   C3     84.974
  20   11   21   C3   C3   C3     85.170
   6   12    8   C3   C3   C3    119.982
   6   13    7   C3   C3   C3    120.060
  17   16   18  Car  Car  Car    120.237
   9   17   16  Car  Car  Car    119.843
  10   18   16  Car  Car  Car    119.921


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