Sign In Join Free

Products Information

tert-butyl 4-(4-bromophenyl)-4-hydroxy-piperidine-1-carboxylate
tert-butyl 4-(4-bromophenyl)-4-hydroxy-piperidine-1-carboxylate ID: AN-7281
CAS:163209-96-9
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Brc1ccc(C2(O)CCN(CC2)C(=O)OC(C)(C)C)cc1	18379557
FORMULA: C16H22BrNO3
MASS: 356.2548
EXACT MASS: 355.0783056
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    7.5307     4.3813     0.0000 
   O   4    7.0557     4.5747     1.7320     0.0000 
   N   5    5.8186     2.9094     1.7320     1.7320     0.0000 
   C   6    3.9999     1.0000     3.6055     3.6055     2.0001     0.0000 
   C   7    4.1231     1.9319     3.4640     2.9999     1.7320     1.0000 
   C   8    4.8916     1.4143     2.9999     3.4640     1.7320     1.0000 
   C   9    5.0920     2.7321     2.6456     1.9999     1.0000     1.7321 
   C  10    5.7320     2.3942     1.9999     2.6456     1.0000     1.7321 
   C  11    2.9999     1.0000     4.5747     4.3813     2.9094     1.0000 
   C  12    6.7663     3.8982     1.0000     1.0000     0.9999     3.0000 
   C  13    2.6457     2.0000     4.9659     4.4118     3.2349     1.7320 
   C  14    2.6457     1.0000     5.3032     5.3032     3.7321     1.7320 
   C  15    8.4640     5.3785     1.0000     2.0000     2.6456     4.5826 
   C  16    1.7320     2.6457     5.9655     5.3535     4.2342     2.6457 
   C  17    1.7320     2.0000     6.2491     6.1090     4.6252     2.6457 
   C  18    9.4110     6.3765     2.0000     2.6457     3.6054     5.5678 
   C  19    8.8528     5.5371     1.4142     2.9093     3.1195     4.8715 
   C  20    8.1797     5.4033     1.4142     1.2393     2.5035     4.5020 
   C  21    1.0000     2.6457     6.5409     6.1309     4.8366     2.9999 
   H  22    4.1052     2.4655     3.7220     2.9561     2.0296     1.5968 
   H  23    3.5048     1.7618     4.0761     3.5889     2.3452     1.0813 
   H  24    4.5725     0.9735     3.5889     4.0760     2.3451     1.0812 
   H  25    5.3540     1.7679     2.9561     3.7220     2.0296     1.5968 
   H  26    5.6228     3.3444     2.4059     1.4331     1.0813     2.3452 
   H  27    4.8845     3.0012     3.1512     2.1943     1.5968     2.0296 
   H  28    5.9726     2.4605     2.1943     3.1512     1.5968     2.0296 
   H  29    6.3435     3.0048     1.4331     2.4058     1.0812     2.3451 
   H  30    4.0600     0.6200     4.3734     4.7965     3.0772     1.4158 
   H  31    3.1408     2.3716     4.6714     3.9437     2.9497     1.8397 
   H  32    3.1407     0.8743     5.2378     5.4389     3.7832     1.8396 
   H  33    1.8396     3.2380     6.2870     5.5182     4.5599     3.1407 
   H  34    1.8397     2.3716     6.7185     6.6693     5.1386     3.1408 
   H  35    9.6180     6.4419     2.0939     3.0874     3.8023     5.6972 
   H  36    8.7845     6.0195     1.9038     1.7777     3.1228     5.1218 
   H  37    8.0609     5.5106     1.9038     1.0063     2.6111     4.5627 
   H  38    7.5774     4.7882     1.0698     0.8248     1.8847     3.8823 
   H  39   10.0034     6.9956     2.6200     3.1407     4.2099     6.1810 
   H  40    9.2411     6.3711     2.0939     2.2883     3.5085     5.5055 
   H  41    8.2994     4.9387     1.0698     2.7583     2.6488     4.3054 
   H  42    9.1405     5.7217     1.9038     3.4980     3.5256     5.1410 
   H  43    9.4144     6.1399     1.9038     3.1762     3.6353     5.4494 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.4143     1.9319     2.3942     2.7321     0.0000 
   C  12    2.6456     2.6456     1.7320     1.7320     3.8982     0.0000 
   C  13    1.5060     2.7321     2.4496     3.3461     1.0000     4.1468 
   C  14    2.3942     2.3942     3.3461     3.3461     1.0000     4.7320 
   C  15    4.3588     3.9999     3.4640     2.9999     5.5371     1.7320 
   C  16    2.5036     3.6327     3.4253     4.3198     1.7320     5.1373 
   C  17    3.1196     3.3859     4.1144     4.3198     1.7320     5.6203 
   C  18    5.2914     4.9999     4.3588     3.9999     6.5109     2.6457 
   C  19    4.8439     4.1230     4.0575     3.1622     5.8645     2.3942 
   C  20    4.0663     4.1230     3.0879     3.1622     5.3785     1.5060 
   C  21    3.1623     3.8982     4.1469     4.7321     2.0000     5.7955 
   H  22    0.6200     2.3451     1.0813     2.5068     1.7679     2.8113 
   H  23    0.6201     2.0295     1.5968     2.5069     0.9736     3.2657 
   H  24    2.0295     0.6201     2.5068     1.5968     1.7618     3.2657 
   H  25    2.3451     0.6200     2.5068     1.0813     2.4655     2.8113 
   H  26    1.5967     2.5068     0.6200     2.0295     3.0048     1.4155 
   H  27    1.0812     2.5068     0.6200     2.3451     2.4605     2.1828 
   H  28    2.5068     1.0812     2.3451     0.6200     3.0012     2.1828 
   H  29    2.5067     1.5967     2.0294     0.6200     3.3444     1.4155 
   H  30    2.4105     1.3895     3.0891     2.3797     1.6200     4.0250 
   H  31    1.2564     2.8015     2.0583     3.2414     1.4158     3.7892 
   H  32    2.6815     2.2456     3.5573     3.2414     1.4158     4.7724 
   H  33    2.8388     4.1394     3.6774     4.7538     2.2901     5.4089 
   H  34    3.6974     3.7854     4.6841     4.7539     2.2901     6.1379 
   H  35    5.5255     5.0382     4.6402     4.0477     6.6686     2.9083 
   H  36    4.6775     4.7269     3.6932     3.7555     5.9972     2.1242 
   H  37    4.0015     4.3155     3.0020     3.4094     5.3720     1.6788 
   H  38    3.4583     3.5247     2.4899     2.5815     4.7601     0.8901 
   H  39    5.8807     5.6199     4.9339     4.6199     7.1183     3.2380 
   H  40    5.1221     5.0382     4.1516     4.0477     6.4096     2.5121 
   H  41    4.3460     3.5247     3.6232     2.5815     5.3031     2.0631 
   H  42    5.2187     4.3155     4.4984     3.4094     6.1409     2.9035 
   H  43    5.3672     4.7269     4.5351     3.7555     6.4366     2.8242 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    5.8645     6.2919     0.0000 
   C  16    1.0000     2.0000     6.8594     0.0000 
   C  17    2.0000     1.0000     7.2282     1.7320     0.0000 
   C  18    6.7915     7.2837     1.0000     7.7792     8.2124     0.0000 
   C  19    6.3343     6.5054     1.0000     7.3337     7.4819     1.4142 
   C  20    5.5371     6.2334     1.0000     6.5054     7.1074     1.4142 
   C  21    1.7320     1.7320     7.4819     1.0000     1.0000     8.4366 
   H  22    1.4739     2.7667     4.5429     2.3975     3.3512     5.4242 
   H  23    0.8898     1.9705     4.9779     1.8896     2.5810     5.9114 
   H  24    2.6944     1.9704     4.5875     3.4921     2.9694     5.5866 
   H  25    3.3214     2.7667     3.9399     4.1906     3.7661     4.9303 
   H  26    2.9787     3.9641     3.1021     3.9245     4.7163     3.9316 
   H  27    2.2585     3.4558     3.8917     3.1679     4.1082     4.7287 
   H  28    3.7364     3.4558     3.1670     4.6743     4.4531     4.1527 
   H  29    3.9167     3.9641     2.4266     4.9016     4.9395     3.4239 
   H  30    2.6200     1.4158     5.3720     3.2380     2.3715     6.3711 
   H  31    0.6201     2.2901     5.5209     1.4158     2.6200     6.4139 
   H  32    2.2901     0.6200     6.2369     2.6200     1.4158     7.2362 
   H  33    1.4158     2.6200     7.1407     0.6200     2.2901     8.0283 
   H  34    2.6200     1.4158     7.7077     2.2901     0.6201     8.6993 
   H  35    7.0315     7.3831     1.1766     8.0283     8.3380     0.6200 
   H  36    6.1399     6.8533     1.1766     7.1015     7.7267     1.0698 
   H  37    5.4176     6.2774     1.6200     6.3553     7.1025     1.9038 
   H  38    4.9387     5.6136     1.1766     5.9141     6.4883     1.9038 
   H  39    7.3758     7.8996     1.6200     8.3587     8.8244     0.6200 
   H  40    6.6011     7.2362     1.1766     7.5727     8.1323     0.6200 
   H  41    5.8185     5.9141     1.1766     6.8147     6.8966     1.9038 
   H  42    6.6845     6.7095     1.6200     7.6787     7.7005     1.9038 
   H  43    6.8675     7.1015     1.1766     7.8674     8.0725     1.0698 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    7.8557     7.2282     0.0000 
   H  22    5.1306     4.1174     3.2058     0.0000 
   H  23    5.4468     4.6788     2.5505     0.7971     0.0000 
   H  24    4.6499     4.7402     3.6018     2.6462     2.1561     0.0000 
   H  25    3.9117     4.2124     4.3745     2.9532     2.6463     0.7971 
   H  26    3.8093     2.5951     4.6997     1.5279     2.1653     3.0557 
   H  27    4.5640     3.3852     3.9905     0.7847     1.5279     2.9498 
   H  28    3.1319     3.5002     4.9783     3.0557     2.9499     1.5279 
   H  29    2.5425     2.7041     5.3437     2.9498     3.0557     2.1653 
   H  30    5.4176     5.5106     3.1407     2.9857     2.3335     0.7845 
   H  31    6.0690     5.1116     2.2901     0.9943     0.7723     2.8985 
   H  32    6.3553     6.2774     2.2901     3.1416     2.3673     1.7118 
   H  33    7.6787     6.7095     1.4158     2.6041     2.2579     4.0492 
   H  34    7.9070     7.6352     1.4158     3.9577     3.1790     3.3053 
   H  35    1.0698     1.9038     8.6310     5.7194     6.1433     5.5975 
   H  36    2.0939     0.6200     7.8380     4.7078     5.2876     5.3419 
   H  37    2.6200     0.6200     7.1371     3.9588     4.5940     4.9352 
   H  38    2.0939     0.6200     6.6205     3.5370     4.0735     4.1438 
   H  39    1.9038     1.9038     9.0334     5.9894     6.5001     6.2062 
   H  40    1.9038     1.0698     8.2841     5.1867     5.7375     5.6443 
   H  41    0.6200     2.0939     7.3003     4.6777     4.9366     4.0402 
   H  42    0.6200     2.6200     8.1406     5.5545     5.8054     4.7940 
   H  43    0.6200     2.0939     8.4201     5.6155     5.9779     5.2619 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.9499     0.0000 
   H  27    3.0557     0.7971     0.0000 
   H  28    0.7847     2.6463     2.9532     0.0000 
   H  29    1.5279     2.1561     2.6462     0.7971     0.0000 
   H  30    1.5162     3.6778     3.4413     2.2864     2.9490     0.0000 
   H  31    3.4175     2.5203     1.7534     3.7101     3.7626     2.9788 
   H  32    2.4916     4.1756     3.7627     3.2397     3.8421     1.0000 
   H  33    4.7177     4.1145     3.3270     5.1521     5.3129     3.8390 
   H  34    4.0970     5.2927     4.7067     4.8244     5.3696     2.6200 
   H  35    4.8923     4.2723     5.0645     4.1076     3.4416     6.3765 
   H  36    4.7911     3.1806     3.9620     4.0607     3.2702     6.1159 
   H  37    4.4862     2.4389     3.1905     3.8253     3.0331     5.6838 
   H  38    3.6472     2.0302     2.8268     2.9635     2.1678     4.9089 
   H  39    5.5460     4.4810     5.2762     4.7669     4.0429     6.9906 
   H  40    5.0447     3.6649     4.4542     4.2880     3.5171     6.4257 
   H  41    3.2954     3.4493     4.1667     2.5179     1.9625     4.8043 
   H  42    4.0211     4.3065     5.0358     3.2674     2.7975     5.5371 
   H  43    4.5291     4.2300     5.0068     3.7479     3.1379     6.0323 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6200     3.2400     0.0000 
   H  34    3.2401     1.6200     2.8059     0.0000 
   H  35    6.6963     7.2837     8.3163     8.7961     0.0000 
   H  36    5.7009     6.8934     7.2890     8.2552     1.6640     0.0000 
   H  37    4.9431     6.3817     6.5054     7.6558     2.4531     0.8768 
   H  38    4.5304     5.6624     6.1380     7.0152     2.2910     1.2400 
   H  39    6.9822     7.8559     8.5910     9.3151     0.8768     1.4142 
   H  40    6.1810     7.2417     7.7792     8.6460     1.2400     0.5374 
   H  41    5.5883     5.7487     7.1846     7.3101     1.6640     2.3532 
   H  42    6.4633     6.5054     8.0566     8.0904     1.4142     2.6924 
   H  43    6.5730     6.9644     8.1899     8.5072     0.5374     2.0000 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    2.2910     2.4531     0.0000 
   H  40    1.4142     1.6640     0.8768     0.0000 
   H  41    2.6924     2.0000     2.4531     2.2910     0.0000 
   H  42    3.2400     2.6924     2.2910     2.4531     0.8768     0.0000 
   H  43    2.6924     2.3532     1.4142     1.6640     1.2400     0.8768 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
  Br   1   -0.0502910109
   O   2   -0.3838498778
   O   3   -0.4445314395
   O   4   -0.2262375436
   N   5   -0.2672144169
   C   6    0.0937860083
   C   7   -0.0038148088
   C   8   -0.0038148088
   C   9    0.0207191367
   C  10    0.0207191367
   C  11   -0.0159607600
   C  12    0.4033635902
   C  13   -0.0548094899
   C  14   -0.0548094899
   C  15    0.1067898903
   C  16   -0.0474116013
   C  17   -0.0474116013
   C  18   -0.0253133083
   C  19   -0.0253133083
   C  20   -0.0253133083
   C  21    0.0178992306
   H  22    0.0311436820
   H  23    0.0311436820
   H  24    0.0311436820
   H  25    0.0311436820
   H  26    0.0466473471
   H  27    0.0466473471
   H  28    0.0466473471
   H  29    0.0466473471
   H  30    0.2106177485
   H  31    0.0621521417
   H  32    0.0621521417
   H  33    0.0628645216
   H  34    0.0628645216
   H  35    0.0267782877
   H  36    0.0267782877
   H  37    0.0267782877
   H  38    0.0267782877
   H  39    0.0267782877
   H  40    0.0267782877
   H  41    0.0267782877
   H  42    0.0267782877
   H  43    0.0267782877


BOND ANGLES
   6    2   30   C3   O3   HO    120.001
  12    3   15   C2   O3   C3    120.001
   9    5   10   C3  Nam   C3    119.999
   9    5   12   C3  Nam   C2    120.001
  10    5   12   C3  Nam   C2    120.001
   2    6    7   O3   C3   C3    150.006
   2    6    8   O3   C3   C3     90.005
   2    6   11   O3   C3  Car     60.001
   7    6    8   C3   C3   C3    119.989
   7    6   11   C3   C3  Car     90.005
   8    6   11   C3   C3  Car    150.006
   6    7    9   C3   C3   C3    120.006
   6    7   22   C3   C3   HC    159.988
   6    7   23   C3   C3   HC     79.996
   9    7   22   C3   C3   HC     80.006
   9    7   23   C3   C3   HC    159.999
  22    7   23   HC   C3   HC     79.993
   6    8   10   C3   C3   C3    120.006
   6    8   24   C3   C3   HC     79.987
   6    8   25   C3   C3   HC    159.988
  10    8   24   C3   C3   HC    160.007
  10    8   25   C3   C3   HC     80.006
  24    8   25   HC   C3   HC     80.001
   5    9    7  Nam   C3   C3    120.001
   5    9   26  Nam   C3   HC     80.004
   5    9   27  Nam   C3   HC    160.002
   7    9   26   C3   C3   HC    159.996
   7    9   27   C3   C3   HC     79.997
  26    9   27   HC   C3   HC     79.999
   5   10    8  Nam   C3   C3    120.001
   5   10   28  Nam   C3   HC    160.002
   5   10   29  Nam   C3   HC     79.995
   8   10   28   C3   C3   HC     79.997
   8   10   29   C3   C3   HC    160.004
  28   10   29   HC   C3   HC     80.007
   6   11   13   C3  Car  Car    120.001
   6   11   14   C3  Car  Car    119.999
  13   11   14  Car  Car  Car    120.001
   3   12    4   O3   C2   O2    119.999
   3   12    5   O3   C2  Nam    120.001
   4   12    5   O2   C2  Nam    120.001
  11   13   16  Car  Car  Car    120.001
  11   13   31  Car  Car   HC    119.997
  16   13   31  Car  Car   HC    120.002
  11   14   17  Car  Car  Car    119.999
  11   14   32  Car  Car   HC    120.001
  17   14   32  Car  Car   HC    120.001
   3   15   18   O3   C3   C3    179.974
   3   15   19   O3   C3   C3     90.000
   3   15   20   O3   C3   C3     90.000
  18   15   19   C3   C3   C3     90.000
  18   15   20   C3   C3   C3     90.000
  19   15   20   C3   C3   C3    179.974
  13   16   21  Car  Car  Car    119.999
  13   16   33  Car  Car   HC    120.001
  21   16   33  Car  Car   HC    120.001
  14   17   21  Car  Car  Car    120.001
  14   17   34  Car  Car   HC    120.002
  21   17   34  Car  Car   HC    119.997
  15   18   35   C3   C3   HC     90.000
  15   18   39   C3   C3   HC    179.974
  15   18   40   C3   C3   HC     90.000
  35   18   39   HC   C3   HC     90.000
  35   18   40   HC   C3   HC    179.974
  39   18   40   HC   C3   HC     90.000
  15   19   41   C3   C3   HC     90.000
  15   19   42   C3   C3   HC    179.974
  15   19   43   C3   C3   HC     90.000
  41   19   42   HC   C3   HC     90.000
  41   19   43   HC   C3   HC    179.974
  42   19   43   HC   C3   HC     90.000
  15   20   36   C3   C3   HC     90.000
  15   20   37   C3   C3   HC    179.974
  15   20   38   C3   C3   HC     90.000
  36   20   37   HC   C3   HC     90.000
  36   20   38   HC   C3   HC    179.974
  37   20   38   HC   C3   HC     90.000
   1   21   16   Br  Car  Car    119.999
   1   21   17   Br  Car  Car    120.001
  16   21   17  Car  Car  Car    120.001


TORSION ANGLES
  30    2    6    7    179.974
  30    2    6    8      0.026
  30    2    6   11    179.974
  15    3   12    4      0.026
  15    3   12    5    179.974
  12    3   15   18    180.000
  12    3   15   19    179.974
  12    3   15   20      0.026
  10    5    9    7      0.026
  10    5    9   26    179.974
  10    5    9   27    179.974
  12    5    9    7    179.974
  12    5    9   26      0.026
  12    5    9   27      0.026
   9    5   10    8      0.026
   9    5   10   28    179.974
   9    5   10   29    179.974
  12    5   10    8    179.974
  12    5   10   28      0.026
  12    5   10   29      0.026
   9    5   12    3    179.974
   9    5   12    4      0.026
  10    5   12    3      0.026
  10    5   12    4    179.974
   2    6    7    9    179.974
   2    6    7   22      0.026
   2    6    7   23      0.026
   8    6    7    9      0.026
   8    6    7   22    179.974
   8    6    7   23    179.974
  11    6    7    9    179.974
  11    6    7   22      0.026
  11    6    7   23      0.026
   2    6    8   10    179.974
   2    6    8   24      0.026
   2    6    8   25      0.026
   7    6    8   10      0.026
   7    6    8   24    179.974
   7    6    8   25    179.974
  11    6    8   10    179.974
  11    6    8   24      0.026
  11    6    8   25      0.026
   2    6   11   13    179.974
   2    6   11   14      0.026
   7    6   11   13      0.026
   7    6   11   14    179.974
   8    6   11   13    179.974
   8    6   11   14      0.026
   6    7    9    5      0.026
   6    7    9   26    179.974
   6    7    9   27    179.974
  22    7    9    5    179.974
  22    7    9   26      0.026
  22    7    9   27      0.026
  23    7    9    5    179.974
  23    7    9   26      0.026
  23    7    9   27      0.026
   6    8   10    5      0.026
   6    8   10   28    179.974
   6    8   10   29    179.974
  24    8   10    5    179.974
  24    8   10   28      0.026
  24    8   10   29      0.026
  25    8   10    5    179.974
  25    8   10   28      0.026
  25    8   10   29      0.026
   6   11   13   16    179.974
   6   11   13   31      0.026
  14   11   13   16      0.026
  14   11   13   31    179.974
   6   11   14   17    179.974
   6   11   14   32      0.026
  13   11   14   17      0.026
  13   11   14   32    179.974
  11   13   16   21      0.026
  11   13   16   33    179.974
  31   13   16   21    179.974
  31   13   16   33      0.026
  11   14   17   21      0.026
  11   14   17   34    179.974
  32   14   17   21    179.974
  32   14   17   34      0.026
   3   15   18   35    180.000
   3   15   18   39    180.000
   3   15   18   40    180.000
  19   15   18   35      0.026
  19   15   18   39    180.000
  19   15   18   40    179.974
  20   15   18   35    179.974
  20   15   18   39    180.000
  20   15   18   40      0.026
   3   15   19   41      0.026
   3   15   19   42    180.000
   3   15   19   43    179.974
  18   15   19   41    179.974
  18   15   19   42    180.000
  18   15   19   43      0.026
  20   15   19   41    180.000
  20   15   19   42    180.000
  20   15   19   43    180.000
   3   15   20   36    179.974
   3   15   20   37    180.000
   3   15   20   38      0.026
  18   15   20   36      0.026
  18   15   20   37    180.000
  18   15   20   38    179.974
  19   15   20   36    180.000
  19   15   20   37    180.000
  19   15   20   38    180.000
  13   16   21    1    179.974
  13   16   21   17      0.026
  33   16   21    1      0.026
  33   16   21   17    179.974
  14   17   21    1    179.974
  14   17   21   16      0.026
  34   17   21    1      0.026
  34   17   21   16    179.974