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(3R)-1-tert-butoxycarbonylpiperidine-3-carboxylic acid
(3R)-1-tert-butoxycarbonylpiperidine-3-carboxylic acid ID: AN-13049
CAS:163438-09-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1C[C@@H](CCC1)C(=O)O)C(C)(C)C	643516
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    5.1962     0.0000 
   O   3    1.7321     4.5826     0.0000 
   O   4    4.5826     1.7320     3.4641     0.0000 
   N   5    1.7320     3.4641     1.7321     3.0000     0.0000 
   C   6    3.4641     1.7320     3.0000     1.7320     1.7321     0.0000 
   C   7    3.6055     2.0000     3.6056     2.6458     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     2.6458     3.6055     1.0000     2.0000 
   C  11    1.0000     4.3589     1.0001     3.6056     1.0000     2.6458 
   C  12    4.3589     1.0000     3.6055     1.0000     2.6458     1.0000 
   C  13    1.0000     6.0828     2.0000     5.2915     2.6457     4.3589 
   C  14    2.0000     7.0000     2.6458     6.0828     3.6055     5.2915 
   C  15    1.4142     6.5724     2.9094     5.9940     3.1196     4.8440 
   C  16    1.4142     5.7275     1.2393     4.6981     2.5036     4.0664 
   H  17    4.0131     1.2346     3.6200     1.8396     2.2901     0.6200 
   H  18    4.0024     2.1943     4.1713     3.1512     2.5069     1.5968 
   H  19    4.1713     1.4332     4.0024     2.4060     2.5069     1.0813 
   H  20    3.1512     2.4059     2.1943     1.4332     1.5968     1.0812 
   H  21    2.4059     3.1512     1.4332     2.1943     1.0813     1.5967 
   H  22    2.9561     3.5889     3.7220     4.0761     2.0295     2.3452 
   H  23    3.5889     2.9562     4.0761     3.7221     2.3451     2.0296 
   H  24    1.4332     4.1713     2.4060     4.0024     1.0813     2.5069 
   H  25    2.1944     4.0024     3.1513     4.1713     1.5968     2.5069 
   H  26    1.9038     7.0993     3.1763     6.4244     3.6354     5.3674 
   H  27    1.9038     6.9313     3.4981     6.4690     3.5256     5.2189 
   H  28    1.0698     6.0631     2.7584     5.5993     2.6488     4.3461 
   H  29    1.0698     5.1350     0.8248     4.1828     1.8848     3.4584 
   H  30    1.9038     5.5863     1.0063     4.4046     2.6112     4.0016 
   H  31    1.9038     6.3252     1.7777     5.2360     3.1229     4.6776 
   H  32    2.0939     6.7943     2.2884     5.7523     3.5086     5.1222 
   H  33    2.6200     7.5792     3.1408     6.6018     4.2100     5.8809 
   H  34    2.0939     7.2530     3.0875     6.4560     3.8024     5.5256 
   H  35    5.7415     0.6200     5.0104     1.8397     4.0130     2.2900 

              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    3.0000     1.7321     2.6457     1.7320     0.0000 
   C  12    1.7321     1.7320     2.6458     3.0000     3.4641     0.0000 
   C  13    4.5826     3.4641     4.0000     3.0000     1.7320     5.1962 
   C  14    5.5678     4.3589     5.0000     4.0000     2.6457     6.0828 
   C  15    4.8715     4.0576     4.1231     3.1623     2.3942     5.7616 
   C  16    4.5020     3.0880     4.1231     3.1623     1.5060     4.7753 
   H  17    0.8744     1.6200     1.8397     2.3716     3.2380     0.8743 
   H  18    0.6200     2.3452     1.0813     2.0296     3.4978     2.1829 
   H  19    0.6200     2.0296     1.5967     2.3451     3.4978     1.4157 
   H  20    2.0295     0.6199     2.5068     2.3451     2.1829     1.4155 
   H  21    2.3451     0.6200     2.5068     2.0295     1.4156     2.1829 
   H  22    1.5968     2.5069     0.6200     1.0812     2.8113     3.2657 
   H  23    1.0813     2.5069     0.6200     1.5967     3.2657     2.8114 
   H  24    2.3451     2.0296     1.5967     0.6200     1.4156     3.4978 
   H  25    2.0295     2.3452     1.0812     0.6200     2.1829     3.4977 
   H  26    5.4494     4.5353     4.7270     3.7556     2.8242     6.2579 
   H  27    5.1410     4.4985     4.3156     3.4095     2.9035     6.1678 
   H  28    4.3054     3.6234     3.5248     2.5815     2.0631     5.2916 
   H  29    3.8823     2.4901     3.5248     2.5815     0.8901     4.1962 
   H  30    4.5627     3.0021     4.3156     3.4095     1.6788     4.6051 
   H  31    5.1218     3.6933     4.7270     3.7556     2.1242     5.3636 
   H  32    5.5055     4.1517     5.0383     4.0478     2.5121     5.8449 
   H  33    6.1810     4.9340     5.6200     4.6200     3.2380     6.6486 
   H  34    5.6972     4.6403     5.0383     4.0478     2.9083     6.3723 
   H  35    2.6200     3.1407     3.6200     4.2100     4.8708     1.4158 

              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    4.9340     5.8809     5.3674     4.6776     0.0000 
   H  18    4.9969     5.9933     5.1869     5.0034     1.3135     0.0000 
   H  19    5.1332     6.1073     5.4661     4.9820     0.5871     0.7970 
   H  20    3.8917     4.7287     4.5641     3.3853     1.6309     2.6463 
   H  21    3.1022     3.9317     3.8094     2.5952     2.2128     2.9532 
   H  22    3.9399     4.9303     3.9117     4.2124     2.4531     1.5279 
   H  23    4.5875     5.5866     4.6498     4.7402     1.9446     0.7848 
   H  24    2.4267     3.4240     2.5426     2.7043     2.9379     2.6464 
   H  25    3.1671     4.1528     3.1320     3.5003     2.7884     2.1562 
   H  26    1.1766     1.0698     0.6200     2.0939     5.9095     5.7843 
   H  27    1.6200     1.9038     0.6200     2.6200     5.7080     5.3952 
   H  28    1.1766     1.9038     0.6200     2.0939     4.8440     4.5956 
   H  29    1.1766     1.9038     2.0939     0.6200     4.0664     4.3874 
   H  30    1.6200     1.9038     2.6200     0.6200     4.6214     5.1067 
   H  31    1.1766     1.0698     2.0939     0.6200     5.2909     5.6203 
   H  32    1.1766     0.6200     1.9038     1.0698     5.7290     5.9769 
   H  33    1.6200     0.6200     1.9038     1.9038     6.4759     6.6115 
   H  34    1.1766     0.6200     1.0698     1.9038     6.0924     6.0732 
   H  35    6.6018     7.4970     7.1312     6.1899     1.8396     2.7951 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.1562     0.0000 
   H  21    2.6464     0.7971     0.0000 
   H  22    2.1652     3.0556     2.9499     0.0000 
   H  23    1.5278     2.9499     3.0557     0.7971     0.0000 
   H  24    2.9532     2.6463     2.1562     1.5278     2.1652     0.0000 
   H  25    2.6463     2.9532     2.6463     0.7846     1.5278     0.7971 
   H  26    6.0359     5.0069     4.2301     4.5291     5.2619     3.1379 
   H  27    5.7507     5.0359     4.3066     4.0211     4.7940     2.7975 
   H  28    4.9086     4.1667     3.4494     3.2954     4.0402     1.9625 
   H  29    4.3630     2.8269     2.0303     3.6472     4.1438     2.1679 
   H  30    4.9877     3.1906     2.4390     4.4862     4.9353     3.0332 
   H  31    5.6012     3.9621     3.1807     4.7911     5.3419     3.2703 
   H  32    6.0097     4.4543     3.6650     5.0447     5.6443     3.5172 
   H  33    6.7151     5.2763     4.4811     5.5460     6.2062     4.0430 
   H  34    6.2651     5.0646     4.2724     4.8923     5.5975     3.4417 
   H  35    2.0484     2.8161     3.5955     4.2080     3.5651     4.7658 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.7480     0.0000 
   H  27    3.2675     0.8768     0.0000 
   H  28    2.5180     1.2400     0.8768     0.0000 
   H  29    2.9636     2.3532     2.6924     2.0000     0.0000 
   H  30    3.8254     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  31    4.0608     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  32    4.2881     1.6640     2.4531     2.2910     1.6640     1.4142 
   H  33    4.7670     1.4142     2.2910     2.4531     2.4531     2.2910 
   H  34    4.1077     0.5374     1.4142     1.6640     2.2910     2.4531 
   H  35    4.6187     7.6448     7.5077     6.6358     5.6120     6.0043 

              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    6.7752     7.2596     8.0643     7.7766     0.0000 



ATOMIC CHARGES
   O   1   -0.4445312847
   O   2   -0.4803826822
   O   3   -0.2262372956
   O   4   -0.2506485395
   N   5   -0.2666335184
   C   6    0.0721037402
   C   7   -0.0372208044
   C   8    0.0307074487
   C   9   -0.0362404727
   C  10    0.0178435331
   C  11    0.4033805995
   C  12    0.3093359867
   C  13    0.1067898912
   C  14   -0.0253133083
   C  15   -0.0253133083
   C  16   -0.0253133083
   H  17    0.0428873252
   H  18    0.0274078022
   H  19    0.0274078022
   H  20    0.0473488718
   H  21    0.0473488718
   H  22    0.0280576450
   H  23    0.0280576450
   H  24    0.0465459035
   H  25    0.0465459035
   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    0.2950609636


BOND ANGLES
  11    1   13   C2   O3   C3    120.001
  12    2   35   C2   O3   HO    120.002
   8    5   10   C3  Nam   C3    120.001
   8    5   11   C3  Nam   C2    119.998
  10    5   11   C3  Nam   C2    120.001
   7    6    8   C3   C3   C3    119.998
   7    6   12   C3   C3   C2    120.001
   7    6   17   C3   C3   HC     60.002
   8    6   12   C3   C3   C2    120.001
   8    6   17   C3   C3   HC    179.974
  12    6   17   C2   C3   HC     59.999
   6    7    9   C3   C3   C3    120.001
   6    7   18   C3   C3   HC    159.993
   6    7   19   C3   C3   HC     80.003
   9    7   18   C3   C3   HC     80.006
   9    7   19   C3   C3   HC    159.996
  18    7   19   HC   C3   HC     79.990
   5    8    6  Nam   C3   C3    119.998
   5    8   20  Nam   C3   HC    160.007
   5    8   21  Nam   C3   HC     79.998
   6    8   20   C3   C3   HC     79.995
   6    8   21   C3   C3   HC    160.004
  20    8   21   HC   C3   HC     80.009
   7    9   10   C3   C3   C3    120.001
   7    9   22   C3   C3   HC    160.002
   7    9   23   C3   C3   HC     80.004
  10    9   22   C3   C3   HC     79.997
  10    9   23   C3   C3   HC    159.996
  22    9   23   HC   C3   HC     79.999
   5   10    9  Nam   C3   C3    120.001
   5   10   24  Nam   C3   HC     80.004
   5   10   25  Nam   C3   HC    160.002
   9   10   24   C3   C3   HC    159.996
   9   10   25   C3   C3   HC     79.997
  24   10   25   HC   C3   HC     79.999
   1   11    3   O3   C2   O2    120.001
   1   11    5   O3   C2  Nam    120.001
   3   11    5   O2   C2  Nam    119.998
   2   12    4   O3   C2   O2    120.001
   2   12    6   O3   C2   C3    120.001
   4   12    6   O2   C2   C3    119.999
   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   26   C3   C3   HC     90.000
  13   15   27   C3   C3   HC    179.974
  13   15   28   C3   C3   HC     90.000
  26   15   27   HC   C3   HC     90.000
  26   15   28   HC   C3   HC    179.974
  27   15   28   HC   C3   HC     90.000
  13   16   29   C3   C3   HC     90.000
  13   16   30   C3   C3   HC    179.974
  13   16   31   C3   C3   HC     90.000
  29   16   30   HC   C3   HC     90.000
  29   16   31   HC   C3   HC    179.974
  30   16   31   HC   C3   HC     90.000


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


CHIRAL ATOMS
  15   13   16   31    180.000