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tert-butyl N-(4-methyl-4-piperidyl)carbamate
tert-butyl N-(4-methyl-4-piperidyl)carbamate ID: AN-31151
CAS:163271-08-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)NC1(CCNCC1)C)C(C)(C)C	19691370
FORMULA: C11H22N2O2
MASS: 214.3046
EXACT MASS: 214.1681280
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    4.2341     2.8284     2.9093     0.0000 
   C   5    2.6457     2.0000     1.0000     2.0000     0.0000 
   C   6    3.6326     2.9093     1.9318     1.7320     1.0000     0.0000 
   C   7    2.5036     1.2393     1.4142     1.7320     1.0000     1.7320 
   C   8    3.4252     1.8804     2.3941     1.0000     1.7320     2.0000 
   C   9    4.3197     3.2348     2.7320     1.0000     1.7320     1.0000 
   C  10    2.6457     2.6457     1.0000     2.9093     1.0000     1.4142 
   C  11    1.0000     1.0000     1.0000     3.2348     1.7320     2.7320 
   C  12    1.0000     2.0000     2.6457     4.7883     3.4641     4.4641 
   C  13    2.0000     2.6457     3.6055     5.4706     4.3589     5.3535 
   C  14    1.4142     2.9093     3.1196     5.6028     4.0576     5.0390 
   C  15    1.4142     1.2393     2.5036     4.0576     3.0880     4.0576 
   H  16    3.4921     3.0791     1.7618     2.3451     1.0812     0.6200 
   H  17    4.1906     3.5293     2.4655     2.0295     1.5968     0.6200 
   H  18    2.3975     0.8020     1.7679     2.0295     1.5968     2.3451 
   H  19    1.8896     0.9256     0.9736     2.3451     1.0813     2.0295 
   H  20    4.6743     3.7451     3.0012     1.5967     2.0296     1.0813 
   H  21    4.9016     3.7164     3.3443     1.0812     2.3451     1.5967 
   H  22    3.9244     2.2775     3.0047     1.0813     2.3451     2.5068 
   H  23    3.1679     1.4875     2.4605     1.5967     2.0296     2.5068 
   H  24    2.0402     2.2883     0.5572     3.1762     1.1766     1.9038 
   H  25    2.8292     3.1407     1.4158     3.4980     1.6199     1.9037 
   H  26    3.2566     3.0874     1.5679     2.7583     1.1766     1.0697 
   H  27    1.8397     2.2900     0.6200     3.4082     1.4157     2.1763 
   H  28    4.7896     3.2961     3.5217     0.6200     2.6200     2.2901 
   H  29    1.0698     0.8248     1.8848     3.6233     2.4900     3.4719 
   H  30    1.9038     1.0063     2.6112     3.6689     3.0021     3.9141 
   H  31    1.9038     1.7777     3.1229     4.5352     3.6933     4.6521 
   H  32    1.9038     3.1762     3.6354     5.9579     4.5352     5.5290 
   H  33    1.9038     3.4980     3.5256     6.1355     4.4984     5.4575 
   H  34    1.0698     2.7583     2.6488     5.2968     3.6233     4.5806 
   H  35    2.0939     2.2883     3.5086     5.0680     4.1517     5.1261 
   H  36    2.6200     3.1407     4.2100     5.9390     4.9340     5.9227 
   H  37    2.0939     3.0874     3.8024     5.9110     4.6402     5.6402 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.9318     2.7320     2.3941     0.0000 
   C  11    1.5060     2.4495     3.3460     2.0000     0.0000 
   C  12    3.0880     3.8730     5.0390     3.6055     1.7320     0.0000 
   C  13    3.8476     4.5020     5.8416     4.5826     2.6457     1.0000 
   C  14    3.8730     4.7396     5.7320     3.9664     2.3942     1.0000 
   C  15    2.4641     3.0880     4.4641     3.5026     1.5060     1.0000 
   H  16    2.0294     2.5067     1.5967     0.9735     2.6944     4.3989 
   H  17    2.3451     2.5068     1.0812     1.7679     3.3214     5.0512 
   H  18    0.6200     1.0812     2.5068     2.4655     1.4739     2.7919 
   H  19    0.6200     1.5967     2.5068     1.7618     0.8898     2.5326 
   H  20    2.5068     2.3451     0.6200     2.4605     3.7364     5.4591 
   H  21    2.5067     2.0294     0.6200     3.0047     3.9167     5.5840 
   H  22    1.5967     0.6200     2.0295     3.3443     2.9786     4.2714 
   H  23    1.0813     0.6200     2.3451     3.0012     2.2585     3.4760 
   H  24    1.8698     2.8015     2.8242     0.6201     1.4955     3.0147 
   H  25    2.5357     3.3520     2.9034     0.6200     2.3716     3.8242 
   H  26    2.1763     2.8015     2.0631     0.6200     2.5558     4.2047 
   H  27    2.0194     2.9806     3.0890     0.8743     1.4158     2.8292 
   H  28    2.2901     1.4158     1.4158     3.5217     3.7950     5.2858 
   H  29    1.9519     2.6970     3.9393     2.8831     0.8901     1.1766 
   H  30    2.2200     2.6744     4.1886     3.5803     1.6788     1.6200 
   H  31    3.0170     3.5449     5.0106     4.1222     2.1242     1.1766 
   H  32    4.2462     5.0492     6.1672     4.5229     2.8242     1.1766 
   H  33    4.4036     5.3006     6.2039     4.2930     2.9035     1.6200 
   H  34    3.5690     4.4947     5.3335     3.4317     2.0631     1.1766 
   H  35    3.5243     4.0798     5.5227     4.5067     2.5121     1.1766 
   H  36    4.3674     4.9536     6.3673     5.1927     3.2380     1.6200 
   H  37    4.2374     4.9659     6.2061     4.7390     2.9083     1.1766 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    1.4142     2.0000     0.0000 
   H  16    5.3392     4.8631     4.1294     0.0000 
   H  17    5.9554     5.5851     4.6728     0.7971     0.0000 
   H  18    3.4412     3.6707     2.0287     2.6462     2.9532     0.0000 
   H  19    3.3553     3.2731     2.0286     2.1561     2.6463     0.7971 
   H  20    6.3052     6.0869     4.9551     1.5279     0.7847     3.0557 
   H  21    6.3512     6.3096     4.9550     2.1652     1.5278     2.9498 
   H  22    4.8051     5.1840     3.4082     3.0556     2.9499     1.5278 
   H  23    4.0161     4.3968     2.6142     2.9498     3.0557     0.7847 
   H  24    4.0018     3.3467     2.9961     1.5616     2.3394     2.2922 
   H  25    4.8212     4.0352     3.8686     1.3472     2.1182     3.0448 
   H  26    5.1724     4.5860     4.0407     0.4752     1.2440     2.7698 
   H  27    3.8242     3.1085     2.8890     1.8306     2.6115     2.3870 
   H  28    5.9110     6.1355     4.4984     2.9097     2.4959     2.4959 
   H  29    1.9038     2.0939     0.6200     3.5184     4.0827     1.6158 
   H  30    1.9038     2.6200     0.6200     4.0781     4.5341     1.6848 
   H  31    1.0698     2.0939     0.6200     4.7427     5.2697     2.5276 
   H  32    1.0698     0.6200     2.0939     5.3936     6.0934     3.9683 
   H  33    1.9038     0.6200     2.6200     5.2268     5.9766     4.2426 
   H  34    1.9038     0.6200     2.0939     4.3563     5.1017     3.4597 
   H  35    0.6200     1.9038     1.0698     5.1813     5.7403     3.0537 
   H  36    0.6200     1.9038     1.9038     5.9319     6.5301     3.9186 
   H  37    0.6200     1.0698     1.9038     5.5620     6.2252     3.8894 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9499     0.0000 
   H  21    3.0556     0.7970     0.0000 
   H  22    2.1652     2.6463     2.1561     0.0000 
   H  23    1.5279     2.9532     2.6462     0.7970     0.0000 
   H  24    1.5098     2.9812     3.4441     3.4209     2.9443     0.0000 
   H  25    2.3039     2.8737     3.4958     3.9640     3.6114     0.8769 
   H  26    2.1673     1.9974     2.6389     3.3816     3.1802     1.2400 
   H  27    1.5912     3.2544     3.7090     3.5969     3.0772     0.2737 
   H  28    2.9097     1.9202     1.2045     1.2046     1.9202     3.7962 
   H  29    1.4549     4.4030     4.4587     3.1011     2.3085     2.3847 
   H  30    1.9221     4.7226     4.6310     2.9172     2.1410     3.1482 
   H  31    2.6235     5.5216     5.4766     3.7925     3.0178     3.6104 
   H  32    3.6716     6.5564     6.7269     5.4444     4.6481     3.9063 
   H  33    3.7924     6.5230     6.7945     5.7644     4.9830     3.6762 
   H  34    2.9520     5.6466     5.9277     4.9875     4.2222     2.8126 
   H  35    3.0979     6.0221     5.9993     4.3293     3.5552     3.9635 
   H  36    3.9071     6.8506     6.8570     5.2054     4.4320     4.6166 
   H  37    3.6997     6.6343     6.7418     5.3107     4.5153     4.1338 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.0000     1.4908     0.0000 
   H  28    4.1036     3.3410     4.0274     0.0000 
   H  29    3.2598     3.4214     2.2905     4.1110     0.0000 
   H  30    4.0228     4.0612     3.0923     4.0576     0.8768     0.0000 
   H  31    4.4805     4.6602     3.4950     4.9336     1.2400     0.8768 
   H  32    4.6251     5.1402     3.6785     6.4613     2.3532     2.6924 
   H  33    4.2796     4.9106     3.4198     6.6832     2.6924     3.2400 
   H  34    3.4558     4.0509     2.5618     5.8573     2.0000     2.6924 
   H  35    4.8188     5.0675     3.8211     5.4706     1.6640     1.4142 
   H  36    5.4400     5.7778     4.4422     6.3470     2.4531     2.2910 
   H  37    4.9027     5.3475     3.9264     6.3813     2.2910     2.4531 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.0000     0.0000 
   H  33    2.6924     0.8768     0.0000 
   H  34    2.3532     1.2400     0.8768     0.0000 
   H  35    0.5374     1.6640     2.4531     2.2910     0.0000 
   H  36    1.4142     1.4142     2.2910     2.4531     0.8768     0.0000 
   H  37    1.6640     0.5374     1.4142     1.6640     1.2400     0.8768 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   O   1   -0.4446617231
   O   2   -0.2264517080
   N   3   -0.2757580913
   N   4   -0.3158320759
   C   5    0.0371910925
   C   6   -0.0191313566
   C   7   -0.0191313566
   C   8   -0.0021721979
   C   9   -0.0021721979
   C  10   -0.0435292936
   C  11    0.4011783648
   C  12    0.1067838134
   C  13   -0.0253133903
   C  14   -0.0253133903
   C  15   -0.0253133903
   H  16    0.0298028617
   H  17    0.0298028617
   H  18    0.0298028617
   H  19    0.0298028617
   H  20    0.0424654915
   H  21    0.0424654915
   H  22    0.0424654915
   H  23    0.0424654915
   H  24    0.0250247072
   H  25    0.0250247072
   H  26    0.0250247072
   H  27    0.1525376268
   H  28    0.1219371532
   H  29    0.0267782874
   H  30    0.0267782874
   H  31    0.0267782874
   H  32    0.0267782874
   H  33    0.0267782874
   H  34    0.0267782874
   H  35    0.0267782874
   H  36    0.0267782874
   H  37    0.0267782874


BOND ANGLES
  11    1   12   C2   O3   C3    120.001
   5    3   11   C3  Nam   C2    120.001
   5    3   27   C3  Nam   HC    119.998
  11    3   27   C2  Nam   HC    120.002
   8    4    9   C3   N3   C3    119.999
   8    4   28   C3   N3   HC    120.001
   9    4   28   C3   N3   HC    120.001
   3    5    6  Nam   C3   C3    150.001
   3    5    7  Nam   C3   C3     90.000
   3    5   10  Nam   C3   C3     60.001
   6    5    7   C3   C3   C3    119.999
   6    5   10   C3   C3   C3     90.000
   7    5   10   C3   C3   C3    150.001
   5    6    9   C3   C3   C3    120.001
   5    6   16   C3   C3   HC     79.995
   5    6   17   C3   C3   HC    160.002
   9    6   16   C3   C3   HC    160.004
   9    6   17   C3   C3   HC     79.997
  16    6   17   HC   C3   HC     80.007
   5    7    8   C3   C3   C3    120.001
   5    7   18   C3   C3   HC    160.002
   5    7   19   C3   C3   HC     80.004
   8    7   18   C3   C3   HC     79.997
   8    7   19   C3   C3   HC    159.996
  18    7   19   HC   C3   HC     79.999
   4    8    7   N3   C3   C3    120.001
   4    8   22   N3   C3   HC     80.004
   4    8   23   N3   C3   HC    159.993
   7    8   22   C3   C3   HC    159.996
   7    8   23   C3   C3   HC     80.006
  22    8   23   HC   C3   HC     79.990
   4    9    6   N3   C3   C3    120.001
   4    9   20   N3   C3   HC    159.993
   4    9   21   N3   C3   HC     79.995
   6    9   20   C3   C3   HC     80.006
   6    9   21   C3   C3   HC    160.004
  20    9   21   HC   C3   HC     79.998
   5   10   24   C3   C3   HC     89.996
   5   10   25   C3   C3   HC    179.974
   5   10   26   C3   C3   HC     89.999
  24   10   25   HC   C3   HC     90.005
  24   10   26   HC   C3   HC    179.974
  25   10   26   HC   C3   HC     90.000
   1   11    2   O3   C2   O2    119.999
   1   11    3   O3   C2  Nam    120.001
   2   11    3   O2   C2  Nam    120.001
   1   12   13   O3   C3   C3    179.974
   1   12   14   O3   C3   C3     90.000
   1   12   15   O3   C3   C3     90.000
  13   12   14   C3   C3   C3     90.000
  13   12   15   C3   C3   C3     90.000
  14   12   15   C3   C3   C3    179.974
  12   13   35   C3   C3   HC     90.000
  12   13   36   C3   C3   HC    179.974
  12   13   37   C3   C3   HC     90.000
  35   13   36   HC   C3   HC     90.000
  35   13   37   HC   C3   HC    179.974
  36   13   37   HC   C3   HC     90.000
  12   14   32   C3   C3   HC     90.000
  12   14   33   C3   C3   HC    179.974
  12   14   34   C3   C3   HC     90.000
  32   14   33   HC   C3   HC     90.000
  32   14   34   HC   C3   HC    179.974
  33   14   34   HC   C3   HC     90.000
  12   15   29   C3   C3   HC     90.000
  12   15   30   C3   C3   HC    179.974
  12   15   31   C3   C3   HC     90.000
  29   15   30   HC   C3   HC     90.000
  29   15   31   HC   C3   HC    179.974
  30   15   31   HC   C3   HC     90.000


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