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1-Cbz-2-Piperidinecarboxaldehyde
1-Cbz-2-Piperidinecarboxaldehyde ID: API-28884
CAS:105706-76-1
Supplier:APIchem

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SMILES:O(C(=O)N1C(CCCC1)C=O)Cc1ccccc1	ChemMol.com
FORMULA: C14H17NO3
MASS: 247.2897
EXACT MASS: 247.1208434
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    1.7321     2.6457     0.0000 
   N   4    1.7320     2.6458     1.7321     0.0000 
   C   5    2.6458     1.7320     2.0000     1.0001     0.0000 
   C   6    3.4641     2.0000     3.0000     1.7321     1.0000     0.0000 
   C   7    3.6055     3.0000     3.6056     2.0000     1.7321     1.0001 
   C   8    3.0000     3.6055     3.4641     1.7320     2.0000     1.7321 
   C   9    2.0000     3.4641     2.6458     1.0000     1.7321     2.0000 
   C  10    3.0000     1.0000     1.7320     1.7321     1.0000     1.7320 
   C  11    1.0000     3.0000     1.0001     1.0000     1.7321     2.6458 
   C  12    1.0000     4.5826     2.0000     2.6457     3.4641     4.3589 
   C  13    1.7320     5.5677     3.0000     3.4641     4.3589     5.1962 
   C  14    2.6457     6.2450     3.6056     4.3589     5.1962     6.0828 
   C  15    2.0000     6.0000     3.6056     3.6056     4.5827     5.2916 
   C  16    3.4641     7.2111     4.5827     5.1962     6.0828     6.9283 
   C  17    3.0000     7.0000     4.5826     4.5826     5.5678     6.2450 
   C  18    3.6056     7.5499     5.0001     5.2915     6.2450     7.0000 
   H  19    2.2146     1.8396     1.3800     0.8744     0.6200     1.6200 
   H  20    4.0761     2.1943     3.5889     2.3451     1.5967     0.6200 
   H  21    3.7220     1.4332     2.9560     2.0295     1.0812     0.6199 
   H  22    4.0024     3.5889     4.1713     2.5069     2.3452     1.5968 
   H  23    4.1713     2.9562     4.0024     2.5069     2.0296     1.0813 
   H  24    2.9561     4.1713     3.7220     2.0295     2.5069     2.3452 
   H  25    3.5889     4.0024     4.0761     2.3451     2.5069     2.0296 
   H  26    1.4332     3.7221     2.4060     1.0813     2.0296     2.5069 
   H  27    2.1944     4.0761     3.1513     1.5968     2.3452     2.5069 
   H  28    2.7431     1.4158     1.2346     1.8397     1.4158     2.2901 
   H  29    1.0812     4.0630     1.4332     2.4059     3.1021     4.0506 
   H  30    1.5967     4.8384     2.1943     3.1512     3.8917     4.8281 
   H  31    2.8292     6.1257     3.4849     4.4726     5.2330     6.1648 
   H  32    1.7733     5.7153     3.4850     3.2069     4.2030     4.8399 
   H  33    4.0131     7.6541     5.0105     5.7415     6.6019     7.4716 
   H  34    3.3533     7.3297     5.0105     4.8212     5.8193     6.4222 
   H  35    4.2100     8.1660     5.6200     5.8808     6.8429     7.5792 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.6458     3.0000     2.6458     0.0000 
   C  11    3.0000     2.6457     1.7320     2.0000     0.0000 
   C  12    4.5826     4.0000     3.0000     3.6056     1.7320     0.0000 
   C  13    5.2915     4.5826     3.6055     4.5826     2.6457     1.0000 
   C  14    6.2450     5.5678     4.5826     5.2915     3.4641     1.7320 
   C  15    5.1962     4.3589     3.4641     5.0001     3.0000     1.7321 
   C  16    7.0000     6.2450     5.2915     6.2450     4.3589     2.6458 
   C  17    6.0828     5.1962     4.3589     6.0000     4.0000     2.6458 
   C  18    6.9282     6.0828     5.1962     6.5575     4.5826     3.0000 
   H  19    2.2901     2.3716     1.8397     0.8743     1.2347     2.9436 
   H  20    1.0813     2.0295     2.5068     2.1829     3.2657     4.9779 
   H  21    1.5968     2.3451     2.5068     1.4155     2.8113     4.5429 
   H  22    0.6200     1.0813     2.0296     3.2657     3.4978     4.9969 
   H  23    0.6200     1.5967     2.3451     2.8114     3.4978     5.1332 
   H  24    1.5968     0.6200     1.0812     3.4977     2.8113     3.9399 
   H  25    1.0813     0.6200     1.5967     3.4978     3.2657     4.5875 
   H  26    2.3451     1.5967     0.6200     2.8114     1.4156     2.4267 
   H  27    2.0295     1.0812     0.6200     3.2657     2.1829     3.1671 
   H  28    3.1408     3.3533     2.8292     0.6200     1.7733     3.2069 
   H  29    4.3997     3.9399     2.9561     3.1102     1.4155     0.6200 
   H  30    5.1245     4.5875     3.5889     3.8981     2.1828     0.6200 
   H  31    6.4222     5.8193     4.8212     5.2100     3.5191     1.8397 
   H  32    4.6695     3.7980     2.9436     4.7207     2.7431     1.8397 
   H  33    7.5792     6.8428     5.8809     6.7056     4.8708     3.1408 
   H  34    6.1647     5.2330     4.4726     6.3328     4.3433     3.1408 
   H  35    7.4716     6.6018     5.7415     7.1725     5.1927     3.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0001     1.7321     0.0000 
   C  16    1.7321     1.0001     2.0000     0.0000 
   C  17    1.7321     2.0000     1.0000     1.7320     0.0000 
   C  18    2.0000     1.7321     1.7320     1.0000     1.0000     0.0000 
   H  19    3.8787     4.6695     4.2030     5.5844     5.2005     5.8142 
   H  20    5.8077     6.7003     5.8749     7.5396     6.8165     7.5914 
   H  21    5.4394     6.2747     5.6350     7.1640     6.6108     7.3135 
   H  22    5.6351     6.6109     5.4396     7.3136     6.2748     7.1640 
   H  23    5.8749     6.8165     5.8078     7.5915     6.7004     7.5396 
   H  24    4.3997     5.3983     4.0506     5.9981     4.8210     5.7469 
   H  25    5.1245     6.1176     4.8281     6.7558     5.6148     6.5338 
   H  26    2.9898     3.9716     2.8556     4.6716     3.7688     4.5868 
   H  27    3.6167     4.6148     3.3039     5.2294     4.1189     5.0181 
   H  28    4.2029     4.8399     4.7207     5.8142     5.7153     6.1988 
   H  29    1.5968     2.1829     2.3452     3.1513     3.2657     3.5889 
   H  30    1.0813     1.4156     2.0296     2.4060     2.8114     2.9562 
   H  31    1.4158     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  32    1.4158     2.2901     0.6200     2.6200     1.4158     2.2901 
   H  33    2.2901     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  34    2.2901     2.6200     1.4157     2.2900     0.6200     1.4158 
   H  35    2.6200     2.2901     2.2900     1.4157     1.4158     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.2128     0.0000 
   H  21    1.6309     0.7971     0.0000 
   H  22    2.8867     1.5278     2.1652     0.0000 
   H  23    2.6368     0.7848     1.5279     0.7970     0.0000 
   H  24    2.7884     2.6463     2.9532     1.5279     2.1652     0.0000 
   H  25    2.9379     2.1562     2.6463     0.7848     1.5278     0.7971 
   H  26    1.9446     3.0557     2.9499     2.6464     2.9532     1.5278 
   H  27    2.4531     2.9499     3.0556     2.1562     2.6463     0.7846 
   H  28    1.0000     2.7806     2.0285     3.7575     3.3701     3.7875 
   H  29    2.5340     4.6694     4.1621     4.8694     4.9110     3.9767 
   H  30    3.3298     5.4479     4.9562     5.5635     5.6564     4.5499 
   H  31    4.6695     6.7847     6.2972     6.8316     6.9696     5.7092 
   H  32    3.8857     5.4052     5.2260     4.8790     5.2864     3.4591 
   H  33    6.0828     8.0865     7.6820     7.9071     8.1648     6.6082 
   H  34    5.5040     6.9696     6.8315     6.2972     6.7847     4.7998 
   H  35    6.4222     8.1647     7.9070     7.6821     8.0865     6.2361 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.1652     0.0000 
   H  27    1.5278     0.7971     0.0000 
   H  28    3.8989     2.8611     3.4355     0.0000 
   H  29    4.5499     2.4518     3.2390     2.6629     0.0000 
   H  30    5.1826     3.0298     3.7809     3.4289     0.7971     0.0000 
   H  31    6.3937     4.2290     4.9258     4.7101     2.1356     1.3414 
   H  32    4.2441     2.3539     2.7288     4.5098     2.3981     2.2861 
   H  33    7.3612     5.2617     5.8365     6.2450     3.5956     2.8162 
   H  34    5.5965     3.9169     4.1530     6.0954     3.7574     3.3700 
   H  35    7.0291     5.1395     5.5278     6.8180     4.2080     3.5651 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6200     3.2400     0.0000 
   H  34    3.2400     1.6199     2.8059     0.0000 
   H  35    2.8059     2.8059     1.6199     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4454831250
   O   2   -0.2990581231
   O   3   -0.2262268605
   N   4   -0.2578291493
   C   5    0.0843278753
   C   6   -0.0275049221
   C   7   -0.0495604043
   C   8   -0.0369518820
   C   9    0.0185168642
   C  10    0.1407107550
   C  11    0.4037481215
   C  12    0.1191166689
   C  13   -0.0102518867
   C  14   -0.0553572463
   C  15   -0.0553572463
   C  16   -0.0613951753
   C  17   -0.0613951753
   C  18   -0.0617390150
   H  19    0.0577509602
   H  20    0.0287216822
   H  21    0.0287216822
   H  22    0.0266452133
   H  23    0.0266452133
   H  24    0.0280375964
   H  25    0.0280375964
   H  26    0.0465670650
   H  27    0.0465670650
   H  28    0.1045979632
   H  29    0.0749160795
   H  30    0.0749160795
   H  31    0.0621359049
   H  32    0.0621359049
   H  33    0.0617677771
   H  34    0.0617677771
   H  35    0.0617583660


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


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


CHIRAL ATOMS
  34   17   18   35      0.026