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N-BOC-piperidine-4-carboxylic acid
N-BOC-piperidine-4-carboxylic acid ID: API-30728
CAS:84358-13-4
Supplier:APIchem

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SMILES:O(C(=O)N1CCC(CC1)C(=O)O)C(C)(C)C	ChemMol.com
FORMULA: C11H19NO4
MASS: 229.2729
EXACT MASS: 229.1314081
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.2915     0.0000 
   O   3    5.0000     1.7320     0.0000 
   O   4    1.7320     5.0000     5.2915     0.0000 
   N   5    1.7320     3.6055     3.6055     1.7320     0.0000 
   C   6    3.6055     1.7320     1.7320     3.6055     2.0000     0.0000 
   C   7    3.4641     2.0000     2.6457     3.0000     1.7320     1.0000 
   C   8    3.0000     2.6457     2.0000     3.4641     1.7320     1.0000 
   C   9    2.0000     3.4641     3.0000     2.6457     1.0000     1.7320 
   C  10    2.6457     3.0000     3.4641     2.0000     1.0000     1.7320 
   C  11    4.5826     1.0000     1.0000     4.5826     3.0000     1.0000 
   C  12    1.0000     4.5826     4.5826     1.0000     1.0000     3.0000 
   C  13    1.0000     6.2450     6.0000     2.0000     2.6457     4.5826 
   C  14    2.0000     7.2111     7.0000     2.6457     3.6055     5.5678 
   C  15    1.4142     6.5927     6.0828     2.9093     3.1196     4.8715 
   C  16    1.4142     6.0445     6.0828     1.2393     2.5036     4.5020 
   H  17    4.0601     1.2346     1.8397     3.8242     2.3716     0.6201 
   H  18    3.5889     2.4059     1.4332     4.0760     2.3451     1.0812 
   H  19    2.9561     3.1512     2.1944     3.7220     2.0295     1.5968 
   H  20    3.7220     2.1944     3.1512     2.9561     2.0295     1.5968 
   H  21    4.0761     1.4332     2.4059     3.5889     2.3451     1.0813 
   H  22    2.1944     3.7220     2.9561     3.1512     1.5968     2.0295 
   H  23    1.4332     4.0760     3.5889     2.4059     1.0812     2.3451 
   H  24    2.4059     3.5889     4.0761     1.4332     1.0813     2.3451 
   H  25    3.1512     2.9561     3.7220     2.1944     1.5968     2.0295 
   H  26    1.9038     6.6603     6.6951     1.7777     3.1229     5.1218 
   H  27    1.9038     6.0010     6.2149     1.0063     2.6112     4.5627 
   H  28    1.0698     5.4296     5.4721     0.8248     1.8848     3.8823 
   H  29    1.0698     6.0339     5.4721     2.7583     2.6488     4.3054 
   H  30    1.9038     6.8728     6.2149     3.4980     3.5256     5.1410 
   H  31    1.9038     7.1616     6.6951     3.1762     3.6354     5.4494 
   H  32    2.0939     7.3846     7.0274     3.0874     3.8024     5.6972 
   H  33    2.6200     7.8144     7.6200     3.1407     4.2100     6.1810 
   H  34    2.0939     7.0878     7.0274     2.2883     3.5086     5.5055 
   H  35    5.8808     0.6200     1.8396     5.6200     4.2100     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     2.6457     2.6457     0.0000 
   C  12    2.6457     2.6457     1.7320     1.7320     4.0000     0.0000 
   C  13    4.3589     4.0000     3.0000     3.4641     5.5678     1.7320 
   C  14    5.2915     5.0000     4.0000     4.3589     6.5574     2.6457 
   C  15    4.8439     4.1231     3.1623     4.0576     5.8079     2.3942 
   C  16    4.0664     4.1231     3.1623     3.0880     5.5016     1.5060 
   H  17    0.8743     1.6200     2.2901     1.8397     0.8743     3.3533 
   H  18    2.0294     0.6200     1.5967     2.5067     1.4155     3.2657 
   H  19    2.3451     0.6200     1.0812     2.5068     2.1829     2.8113 
   H  20    0.6200     2.3451     2.5068     1.0812     2.1829     2.8113 
   H  21    0.6200     2.0295     2.5068     1.5967     1.4156     3.2657 
   H  22    2.5068     1.0812     0.6200     2.3451     2.8113     2.1829 
   H  23    2.5067     1.5967     0.6200     2.0294     3.2657     1.4155 
   H  24    1.5967     2.5068     2.0295     0.6200     3.2657     1.4156 
   H  25    1.0812     2.5068     2.3451     0.6200     2.8113     2.1829 
   H  26    4.6776     4.7270     3.7556     3.6933     6.1215     2.1242 
   H  27    4.0016     4.3156     3.4095     3.0021     5.5514     1.6788 
   H  28    3.4584     3.5248     2.5815     2.4900     4.8818     0.8901 
   H  29    4.3461     3.5248     2.5815     3.6233     5.2246     2.0631 
   H  30    5.2188     4.3156     3.4095     4.4984     6.0357     2.9035 
   H  31    5.3673     4.7270     3.7556     4.5352     6.3982     2.8242 
   H  32    5.5256     5.0383     4.0478     4.6402     6.6677     2.9083 
   H  33    5.8808     5.6200     4.6200     4.9340     7.1725     3.2380 
   H  34    5.1222     5.0383     4.0478     4.1517     6.5047     2.5121 
   H  35    2.6200     3.1407     4.0130     3.6200     1.4158     5.1927 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.4142     0.0000 
   C  16    1.0000     1.4142     2.0000     0.0000 
   H  17    5.0104     5.9770     5.3768     4.8269     0.0000 
   H  18    4.5875     5.5866     4.6499     4.7402     1.6309     0.0000 
   H  19    3.9399     4.9303     3.9117     4.2124     2.2129     0.7971 
   H  20    4.5429     5.4242     5.1306     4.1174     1.3134     2.6462 
   H  21    4.9779     5.9114     5.4468     4.6788     0.5869     2.1561 
   H  22    3.1671     4.1528     3.1320     3.5003     2.6367     1.5278 
   H  23    2.4267     3.4240     2.5426     2.7042     2.8867     2.1652 
   H  24    3.1022     3.9317     3.8094     2.5952     2.4530     3.0556 
   H  25    3.8917     4.7287     4.5641     3.3853     1.9444     2.9498 
   H  26    1.1766     1.0698     2.0939     0.6200     5.4449     5.3419 
   H  27    1.6200     1.9038     2.6200     0.6200     4.8149     4.9352 
   H  28    1.1766     1.9038     2.0939     0.6200     4.2093     4.1438 
   H  29    1.1766     1.9038     0.6200     2.0939     4.8302     4.0402 
   H  30    1.6200     1.9038     0.6200     2.6200     5.6811     4.7940 
   H  31    1.1766     1.0698     0.6200     2.0939     5.9380     5.2619 
   H  32    1.1766     0.6200     1.0698     1.9038     6.1521     5.5975 
   H  33    1.6200     0.6200     1.9038     1.9038     6.5813     6.2062 
   H  34    1.1766     0.6200     1.9038     1.0698     5.8625     5.6443 
   H  35    6.8428     7.8144     7.1616     6.6603     1.8397     2.8160 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9532     0.0000 
   H  21    2.6463     0.7971     0.0000 
   H  22    0.7846     3.0556     2.9499     0.0000 
   H  23    1.5278     2.9498     3.0556     0.7971     0.0000 
   H  24    2.9499     1.5278     2.1652     2.6463     2.1561     0.0000 
   H  25    3.0556     0.7846     1.5278     2.9532     2.6462     0.7971 
   H  26    4.7911     4.7078     5.2876     4.0608     3.2703     3.1807 
   H  27    4.4862     3.9588     4.5940     3.8254     3.0332     2.4390 
   H  28    3.6472     3.5370     4.0735     2.9636     2.1679     2.0303 
   H  29    3.2954     4.6777     4.9366     2.5180     1.9625     3.4494 
   H  30    4.0211     5.5545     5.8054     3.2675     2.7976     4.3066 
   H  31    4.5291     5.6155     5.9779     3.7480     3.1380     4.2301 
   H  32    4.8923     5.7194     6.1433     4.1077     3.4417     4.2724 
   H  33    5.5460     5.9894     6.5001     4.7670     4.0430     4.4811 
   H  34    5.0447     5.1867     5.7375     4.2881     3.5172     3.6650 
   H  35    3.5956     2.7952     2.0484     4.2219     4.6304     4.2079 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.9621     0.0000 
   H  27    3.1906     0.8768     0.0000 
   H  28    2.8269     1.2400     0.8768     0.0000 
   H  29    4.1667     2.3532     2.6924     2.0000     0.0000 
   H  30    5.0359     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  31    5.0069     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  32    5.0646     1.6640     2.4531     2.2910     1.6640     1.4142 
   H  33    5.2763     1.4142     2.2910     2.4531     2.4531     2.2910 
   H  34    4.4543     0.5374     1.4142     1.6640     2.2910     2.4531 
   H  35    3.5650     7.2769     6.6209     6.0445     6.5927     7.4203 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.5374     0.0000 
   H  33    1.4142     0.8768     0.0000 
   H  34    1.6640     1.2400     0.8768     0.0000 
   H  35    7.7383     7.9747     8.4201     7.7007     0.0000 



ATOMIC CHARGES
   O   1   -0.4445314452
   O   2   -0.4804181679
   O   3   -0.2507058391
   O   4   -0.2262375528
   N   5   -0.2673787770
   C   6    0.0591197941
   C   7   -0.0240622185
   C   8   -0.0240622185
   C   9    0.0185512009
   C  10    0.0185512009
   C  11    0.3079183137
   C  12    0.4033616178
   C  13    0.1067898903
   C  14   -0.0253133083
   C  15   -0.0253133083
   C  16   -0.0253133083
   H  17    0.0414267304
   H  18    0.0288216566
   H  19    0.0288216566
   H  20    0.0288216566
   H  21    0.0288216566
   H  22    0.0465664705
   H  23    0.0465664705
   H  24    0.0465664705
   H  25    0.0465664705
   H  26    0.0267782877
   H  27    0.0267782877
   H  28    0.0267782877
   H  29    0.0267782877
   H  30    0.0267782877
   H  31    0.0267782877
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877
   H  35    0.2950602983


BOND ANGLES
  12    1   13   C2   O3   C3    120.001
  11    2   35   C2   O3   HO    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
   7    6    8   C3   C3   C3    119.999
   7    6   11   C3   C3   C2    120.001
   7    6   17   C3   C3   HC     59.998
   8    6   11   C3   C3   C2    120.001
   8    6   17   C3   C3   HC    179.974
  11    6   17   C2   C3   HC     60.003
   6    7   10   C3   C3   C3    120.001
   6    7   20   C3   C3   HC    160.002
   6    7   21   C3   C3   HC     80.004
  10    7   20   C3   C3   HC     79.997
  10    7   21   C3   C3   HC    159.996
  20    7   21   HC   C3   HC     79.999
   6    8    9   C3   C3   C3    120.001
   6    8   18   C3   C3   HC     79.995
   6    8   19   C3   C3   HC    160.002
   9    8   18   C3   C3   HC    160.004
   9    8   19   C3   C3   HC     79.997
  18    8   19   HC   C3   HC     80.007
   5    9    8  Nam   C3   C3    120.001
   5    9   22  Nam   C3   HC    160.002
   5    9   23  Nam   C3   HC     79.995
   8    9   22   C3   C3   HC     79.997
   8    9   23   C3   C3   HC    160.004
  22    9   23   HC   C3   HC     80.007
   5   10    7  Nam   C3   C3    120.001
   5   10   24  Nam   C3   HC     80.004
   5   10   25  Nam   C3   HC    160.002
   7   10   24   C3   C3   HC    159.996
   7   10   25   C3   C3   HC     79.997
  24   10   25   HC   C3   HC     79.999
   2   11    3   O3   C2   O2    119.999
   2   11    6   O3   C2   C3    120.001
   3   11    6   O2   C2   C3    120.001
   1   12    4   O3   C2   O2    119.999
   1   12    5   O3   C2  Nam    120.001
   4   12    5   O2   C2  Nam    120.001
   1   13   14   O3   C3   C3    179.974
   1   13   15   O3   C3   C3     90.000
   1   13   16   O3   C3   C3     90.000
  14   13   15   C3   C3   C3     90.000
  14   13   16   C3   C3   C3     90.000
  15   13   16   C3   C3   C3    179.974
  13   14   32   C3   C3   HC     90.000
  13   14   33   C3   C3   HC    179.974
  13   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
  13   15   29   C3   C3   HC     90.000
  13   15   30   C3   C3   HC    179.974
  13   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
  13   16   26   C3   C3   HC     90.000
  13   16   27   C3   C3   HC    179.974
  13   16   28   C3   C3   HC     90.000
  26   16   27   HC   C3   HC     90.000
  26   16   28   HC   C3   HC    179.974
  27   16   28   HC   C3   HC     90.000


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