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1-benzyloxycarbonylpiperidine-3-carboxylic acid
1-benzyloxycarbonylpiperidine-3-carboxylic acid ID: AN-36686
CAS:78190-11-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1CC(CCC1)C(=O)O)Cc1ccccc1	234339
FORMULA: C14H17NO4
MASS: 263.2891
EXACT MASS: 263.1157580
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.1962     0.0000 
   O   3    4.5826     1.7320     0.0000 
   O   4    1.7321     4.5826     3.4641     0.0000 
   N   5    1.7320     3.4641     3.0000     1.7321     0.0000 
   C   6    3.4641     1.7320     1.7320     3.0000     1.7321     0.0000 
   C   7    3.6055     2.0000     2.6458     3.6056     2.0000     1.0001 
   C   8    2.6458     2.6457     2.0000     2.0000     1.0001     1.0000 
   C   9    3.0000     3.0000     3.4641     3.4641     1.7320     1.7321 
   C  10    2.0000     3.6056     3.6055     2.6458     1.0000     2.0000 
   C  11    4.3589     1.0000     1.0000     3.6055     2.6458     1.0000 
   C  12    1.0000     4.3589     3.6056     1.0001     1.0000     2.6458 
   C  13    1.0000     6.0828     5.2915     2.0000     2.6457     4.3589 
   C  14    1.7320     6.9282     6.2450     3.0000     3.4641     5.1962 
   C  15    2.6457     7.8102     7.0000     3.6056     4.3589     6.0828 
   C  16    2.0000     7.0000     6.5575     3.6056     3.6056     5.2916 
   C  17    3.4641     8.6603     7.9373     4.5827     5.1962     6.9283 
   C  18    3.0000     7.9373     7.5499     4.5826     4.5826     6.2450 
   C  19    3.6056     8.7178     8.1854     5.0001     5.2915     7.0000 
   H  20    4.2217     1.0828     1.9293     3.8500     2.5045     0.8500 
   H  21    4.0024     2.1943     3.1512     4.1713     2.5069     1.5968 
   H  22    4.1713     1.4332     2.4060     4.0024     2.5069     1.0813 
   H  23    3.1512     2.4059     1.4332     2.1943     1.5968     1.0812 
   H  24    2.4059     3.1512     2.1943     1.4332     1.0813     1.5967 
   H  25    2.9561     3.5889     4.0761     3.7220     2.0295     2.3452 
   H  26    3.5889     2.9562     3.7221     4.0761     2.3451     2.0296 
   H  27    1.4332     4.1713     4.0024     2.4060     1.0813     2.5069 
   H  28    2.1944     4.0024     4.1713     3.1513     1.5968     2.5069 
   H  29    1.0812     5.7469     4.8262     1.4332     2.4059     4.0506 
   H  30    1.5967     6.5338     5.6192     2.1943     3.1512     4.8281 
   H  31    5.7415     0.6200     1.8397     5.0104     4.0130     2.2900 
   H  32    2.8292     7.8743     6.9386     3.4849     4.4726     6.1648 
   H  33    1.7733     6.5242     6.1988     3.4850     3.2069     4.8399 
   H  34    4.0131     9.2024     8.4158     5.0105     5.7415     7.4716 
   H  35    3.3533     8.0774     7.8169     5.0105     4.8212     6.4222 
   H  36    4.2100     9.2900     8.7923     5.6200     5.8808     7.5792 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    1.7320     1.7321     1.0000     0.0000 
   C  11    1.7321     1.7320     2.6458     3.0000     0.0000 
   C  12    3.0000     1.7321     2.6457     1.7320     3.4641     0.0000 
   C  13    4.5826     3.4641     4.0000     3.0000     5.1962     1.7320 
   C  14    5.2915     4.3589     4.5826     3.6055     6.0828     2.6457 
   C  15    6.2450     5.1962     5.5678     4.5826     6.9282     3.4641 
   C  16    5.1962     4.5827     4.3589     3.4641     6.2450     3.0000 
   C  17    7.0000     6.0828     6.2450     5.2915     7.8103     4.3589 
   C  18    6.0828     5.5678     5.1962     4.3589     7.2111     4.0000 
   C  19    6.9282     6.2450     6.0828     5.1962     7.9373     4.5826 
   H  20    0.9341     1.8500     1.9294     2.5343     0.9341     3.4601 
   H  21    0.6200     2.3452     1.0813     2.0296     2.1829     3.4978 
   H  22    0.6200     2.0296     1.5967     2.3451     1.4157     3.4978 
   H  23    2.0295     0.6199     2.5068     2.3451     1.4155     2.1829 
   H  24    2.3451     0.6200     2.5068     2.0295     2.1829     1.4156 
   H  25    1.5968     2.5069     0.6200     1.0812     3.2657     2.8113 
   H  26    1.0813     2.5069     0.6200     1.5967     2.8114     3.2657 
   H  27    2.3451     2.0296     1.5967     0.6200     3.4978     1.4156 
   H  28    2.0295     2.3452     1.0812     0.6200     3.4977     2.1829 
   H  29    4.3997     3.1021     3.9399     2.9561     4.8210     1.4155 
   H  30    5.1245     3.8917     4.5875     3.5889     5.6148     2.1828 
   H  31    2.6200     3.1407     3.6200     4.2100     1.4158     4.8708 
   H  32    6.4222     5.2330     5.8193     4.8212     6.9559     3.5191 
   H  33    4.6695     4.2030     3.7980     2.9436     5.8142     2.7431 
   H  34    7.5792     6.6019     6.8428     5.8809     8.3334     4.8708 
   H  35    6.1647     5.8193     5.2330     4.4726     7.4071     4.3433 
   H  36    7.4716     6.8429     6.6018     5.7415     8.5255     5.1927 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   C  16    1.7321     1.0001     1.7321     0.0000 
   C  17    2.6458     1.7321     1.0001     2.0000     0.0000 
   C  18    2.6458     1.7321     2.0000     1.0000     1.7320     0.0000 
   C  19    3.0000     2.0000     1.7321     1.7320     1.0000     1.0000 
   H  20    5.1500     5.9475     6.8609     5.9601     7.6761     6.8828 
   H  21    4.9969     5.6351     6.6109     5.4396     7.3136     6.2748 
   H  22    5.1332     5.8749     6.8165     5.8078     7.5915     6.7004 
   H  23    3.8917     4.8281     5.6148     5.1245     6.5339     6.1177 
   H  24    3.1022     4.0507     4.8211     4.3998     5.7470     5.3984 
   H  25    3.9399     4.3997     5.3983     4.0506     5.9981     4.8210 
   H  26    4.5875     5.1245     6.1176     4.8281     6.7558     5.6148 
   H  27    2.4267     2.9898     3.9716     2.8556     4.6716     3.7688 
   H  28    3.1671     3.6167     4.6148     3.3039     5.2294     4.1189 
   H  29    0.6200     1.5968     2.1829     2.3452     3.1513     3.2657 
   H  30    0.6200     1.0813     1.4156     2.0296     2.4060     2.8114 
   H  31    6.6018     7.4716     8.3333     7.5792     9.2024     8.5255 
   H  32    1.8397     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  33    1.8397     1.4158     2.2901     0.6200     2.6200     1.4158 
   H  34    3.1408     2.2901     1.4158     2.6200     0.6200     2.2901 
   H  35    3.1408     2.2901     2.6200     1.4157     2.2900     0.6200 
   H  36    3.6200     2.6200     2.2901     2.2900     1.4157     1.4158 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    7.6859     0.0000 
   H  21    7.1640     1.2708     0.0000 
   H  22    7.5396     0.4840     0.7970     0.0000 
   H  23    6.7558     1.8462     2.6463     2.1562     0.0000 
   H  24    5.9981     2.4418     2.9532     2.6464     0.7971     0.0000 
   H  25    5.7469     2.5309     1.5279     2.1652     3.0556     2.9499 
   H  26    6.5338     1.9625     0.7848     1.5278     2.9499     3.0557 
   H  27    4.5868     3.1141     2.6464     2.9532     2.6463     2.1562 
   H  28    5.0181     2.9196     2.1562     2.6463     2.9532     2.6463 
   H  29    3.5889     4.8731     4.8694     4.9110     3.4641     2.6670 
   H  30    2.9562     5.6412     5.5635     5.6564     4.2611     3.4641 
   H  31    9.2900     1.6999     2.7951     2.0484     2.8161     3.5955 
   H  32    2.2901     6.9717     6.8316     6.9696     5.5966     4.7998 
   H  33    2.2901     5.4675     4.8790     5.2864     4.7741     4.0921 
   H  34    1.4158     8.2342     7.9071     8.1648     7.0292     6.2362 
   H  35    1.4158     7.0064     6.2972     6.7847     6.3937     5.7093 
   H  36    0.6200     8.2489     7.6821     8.0865     7.3612     6.6082 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.5278     2.1652     0.0000 
   H  28    0.7846     1.5278     0.7971     0.0000 
   H  29    3.9767     4.5499     2.4518     3.2390     0.0000 
   H  30    4.5499     5.1826     3.0298     3.7809     0.7971     0.0000 
   H  31    4.2080     3.5651     4.7658     4.6187     6.2361     7.0291 
   H  32    5.7092     6.3937     4.2290     4.9258     2.1356     1.3414 
   H  33    3.4591     4.2441     2.3539     2.7288     2.3981     2.2861 
   H  34    6.6082     7.3612     5.2617     5.8365     3.5956     2.8162 
   H  35    4.7998     5.5965     3.9169     4.1530     3.7574     3.3700 
   H  36    6.2361     7.0291     5.1395     5.5278     4.2080     3.5651 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    8.3704     0.0000 
   H  33    7.1151     2.8059     0.0000 
   H  34    9.7341     1.6200     3.2400     0.0000 
   H  35    8.6783     3.2400     1.6199     2.8059     0.0000 
   H  36    9.8680     2.8059     2.8059     1.6199     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.4454950126
   O   2   -0.4803826822
   O   3   -0.2506485395
   O   4   -0.2262460565
   N   5   -0.2666402675
   C   6    0.0721037398
   C   7   -0.0372208044
   C   8    0.0307073397
   C   9   -0.0362404731
   C  10    0.0178434241
   C  11    0.3093359867
   C  12    0.4031960172
   C  13    0.1191164549
   C  14   -0.0102518876
   C  15   -0.0553572463
   C  16   -0.0553572463
   C  17   -0.0613951753
   C  18   -0.0613951753
   C  19   -0.0617390150
   H  20    0.0428873252
   H  21    0.0274078022
   H  22    0.0274078022
   H  23    0.0473488713
   H  24    0.0473488713
   H  25    0.0280576450
   H  26    0.0280576450
   H  27    0.0465459031
   H  28    0.0465459031
   H  29    0.0749160786
   H  30    0.0749160786
   H  31    0.2950609636
   H  32    0.0621359049
   H  33    0.0621359049
   H  34    0.0617677771
   H  35    0.0617677771
   H  36    0.0617583660


BOND ANGLES
  12    1   13   C2   O3   C3    120.001
  11    2   31   C2   O3   HO    120.002
   8    5   10   C3  Nam   C3    120.001
   8    5   12   C3  Nam   C2    119.998
  10    5   12   C3  Nam   C2    120.001
   7    6    8   C3   C3   C3    119.998
   7    6   11   C3   C3   C2    120.001
   7    6   20   C3   C3   HC     60.002
   8    6   11   C3   C3   C2    120.001
   8    6   20   C3   C3   HC    179.974
  11    6   20   C2   C3   HC     59.999
   6    7    9   C3   C3   C3    120.001
   6    7   21   C3   C3   HC    159.993
   6    7   22   C3   C3   HC     80.003
   9    7   21   C3   C3   HC     80.006
   9    7   22   C3   C3   HC    159.996
  21    7   22   HC   C3   HC     79.990
   5    8    6  Nam   C3   C3    119.998
   5    8   23  Nam   C3   HC    160.007
   5    8   24  Nam   C3   HC     79.998
   6    8   23   C3   C3   HC     79.995
   6    8   24   C3   C3   HC    160.004
  23    8   24   HC   C3   HC     80.009
   7    9   10   C3   C3   C3    120.001
   7    9   25   C3   C3   HC    160.002
   7    9   26   C3   C3   HC     80.004
  10    9   25   C3   C3   HC     79.997
  10    9   26   C3   C3   HC    159.996
  25    9   26   HC   C3   HC     79.999
   5   10    9  Nam   C3   C3    120.001
   5   10   27  Nam   C3   HC     80.004
   5   10   28  Nam   C3   HC    160.002
   9   10   27   C3   C3   HC    159.996
   9   10   28   C3   C3   HC     79.997
  27   10   28   HC   C3   HC     79.999
   2   11    3   O3   C2   O2    120.001
   2   11    6   O3   C2   C3    120.001
   3   11    6   O2   C2   C3    119.999
   1   12    4   O3   C2   O2    120.001
   1   12    5   O3   C2  Nam    120.001
   4   12    5   O2   C2  Nam    119.998
   1   13   14   O3   C3  Car    120.001
   1   13   29   O3   C3   HC     79.997
   1   13   30   O3   C3   HC    159.996
  14   13   29  Car   C3   HC    160.002
  14   13   30  Car   C3   HC     80.004
  29   13   30   HC   C3   HC     79.999
  13   14   15   C3  Car  Car    120.001
  13   14   16   C3  Car  Car    120.001
  15   14   16  Car  Car  Car    119.998
  14   15   17  Car  Car  Car    119.998
  14   15   32  Car  Car   HC    120.002
  17   15   32  Car  Car   HC    120.000
  14   16   18  Car  Car  Car    120.001
  14   16   33  Car  Car   HC    119.998
  18   16   33  Car  Car   HC    120.001
  15   17   19  Car  Car  Car    120.001
  15   17   34  Car  Car   HC    119.998
  19   17   34  Car  Car   HC    120.001
  16   18   19  Car  Car  Car    120.001
  16   18   35  Car  Car   HC    119.998
  19   18   35  Car  Car   HC    120.002
  17   19   18  Car  Car  Car    120.001
  17   19   36  Car  Car   HC    119.998
  18   19   36  Car  Car   HC    120.002


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


CHIRAL ATOMS
  35   18   19   36      0.026