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2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid
2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid ID: AN-12207
CAS:56502-01-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1[C@@H](CCC1)CC(=O)O)C(C)(C)C	688605
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    1.7320     0.0000 
   O   3    4.8208     3.3577     0.0000 
   O   4    4.6617     3.7122     1.7320     0.0000 
   N   5    1.7320     1.7320     3.5129     2.9963     0.0000 
   C   6    2.6767     2.0886     2.6458     2.0000     1.0000     0.0000 
   C   7    3.3317     3.0608     3.0883     1.8366     1.6180     0.9999 
   C   8    3.0608     3.3317     4.0554     2.8220     1.6180     1.6180 
   C   9    2.0886     2.6767     4.2636     3.3805     1.0000     1.6180 
   C  10    3.1718     1.9908     1.7321     1.7321     1.7820     1.0001 
   C  11    1.0000     1.0000     3.8234     3.7189     1.0000     1.7820 
   C  12    1.0000     2.0000     5.3402     5.4391     2.6457     3.5129 
   C  13    4.1646     2.9449     1.0000     1.0000     2.6767     1.7320 
   C  14    2.0000     2.6457     5.9829     6.2798     3.6055     4.4177 
   C  15    1.4142     2.9093     6.1772     6.0750     3.1196     4.0854 
   C  16    1.4142     1.2393     4.5691     4.9255     2.5036     3.1607 
   H  17    2.3058     1.4759     2.6333     2.3948     0.9063     0.6200 
   H  18    3.7316     3.1768     2.5633     1.2165     2.0014     1.1201 
   H  19    3.8801     3.6807     3.3786     1.8742     2.1989     1.6116 
   H  20    3.6807     3.8801     4.1747     2.7401     2.1989     2.0014 
   H  21    3.1768     3.7316     4.6753     3.4115     2.0013     2.1988 
   H  22    2.3947     3.2402     4.8339     3.8280     1.6116     2.1989 
   H  23    1.5713     2.5190     4.6110     3.8954     1.1202     2.0014 
   H  24    2.6398     1.3710     2.1829     2.3451     1.4934     1.0813 
   H  25    3.4136     1.9656     1.4156     2.0295     2.2511     1.5969 
   H  26    2.0939     3.0874     6.4449     6.6136     3.8024     4.6880 
   H  27    1.9038     1.7777     5.0153     5.4894     3.1229     3.7687 
   H  28    1.9038     1.0063     4.1406     4.6867     2.6112     3.0883 
   H  29    1.0698     0.8248     4.1676     4.3769     1.8848     2.5584 
   H  30    1.0698     2.7583     5.8865     5.6393     2.6488     3.6395 
   H  31    2.6200     3.1407     6.4275     6.8226     4.2100     4.9969 
   H  32    2.0939     2.2883     5.5518     5.9916     3.5086     4.2217 
   H  33    1.9038     3.4980     6.7186     6.5154     3.5256     4.5157 
   H  34    1.9038     3.1762     6.5142     6.5405     3.6354     4.5720 
   H  35    5.4203     3.9772     0.6199     1.8397     4.0543     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.6180     0.9999     0.0000 
   C  10    1.7821     2.5876     2.5876     0.0000 
   C  11    2.5876     2.5876     1.7820     2.1756     0.0000 
   C  12    4.2636     4.0553     3.0883     3.8233     1.7320     0.0000 
   C  13    2.0885     3.0608     3.3317     1.0000     3.1718     4.8207 
   C  14    5.2207     5.0521     4.0882     4.6016     2.6457     1.0000 
   C  15    4.6808     4.2636     3.2637     4.5683     2.3942     1.0000 
   C  16    4.0553     4.0883     3.2286     3.2195     1.5060     1.0000 
   H  17    1.6153     2.1026     1.8211     0.9064     1.3313     3.0443 
   H  18    0.6200     1.6117     2.1989     1.5351     2.8881     4.6109 
   H  19    0.6200     1.1202     2.0014     2.2973     3.1853     4.8338 
   H  20    1.1202     0.6200     1.6116     2.8881     3.1853     4.6753 
   H  21    1.6116     0.6199     1.1201     3.1853     2.8880     4.1746 
   H  22    2.0014     1.1202     0.6200     3.1853     2.2972     3.3785 
   H  23    2.1989     1.6116     0.6201     2.8881     1.5350     2.5633 
   H  24    2.0509     2.6728     2.4337     0.6200     1.6410     3.2297 
   H  25    2.3986     3.2017     3.1348     0.6200     2.4210     3.9303 
   H  26    5.4161     5.1344     4.1435     4.9815     2.9083     1.1766 
   H  27    4.6732     4.7017     3.8258     3.7677     2.1242     1.1766 
   H  28    4.0468     4.2290     3.4608     2.9552     1.6788     1.6200 
   H  29    3.4383     3.4771     2.6418     2.7026     0.8901     1.1766 
   H  30    4.1577     3.6816     2.6846     4.2200     2.0631     1.1766 
   H  31    5.8213     5.6706     4.7081     5.1230     3.2380     1.6200 
   H  32    5.0937     5.0452     4.1264     4.2782     2.5121     1.1766 
   H  33    5.0228     4.5007     3.5138     5.0745     2.9035     1.6200 
   H  34    5.2252     4.8549     3.8555     4.9699     2.8242     1.1766 
   H  35    3.4493     4.4416     4.7469     2.2900     4.4210     5.9571 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.5799     0.0000 
   C  15    5.5658     1.4142     0.0000 
   C  16    4.1834     1.4142     2.0000     0.0000 
   H  17    1.8700     3.9011     3.7164     2.5930     0.0000 
   H  18    1.5713     5.5314     5.1191     4.2797     1.7041     0.0000 
   H  19    2.3947     5.8032     5.1931     4.6651     2.2303     0.8298 
   H  20    3.1768     5.6718     4.8703     4.6901     2.5595     1.6170 
   H  21    3.6807     5.1733     4.2364     4.3484     2.6294     2.2129 
   H  22    3.8801     4.3697     3.3757     3.6651     2.4397     2.6163 
   H  23    3.7316     3.5598     2.6579     2.8419     2.0264     2.7509 
   H  24    1.5968     3.9867     4.0126     2.6002     0.6136     1.9700 
   H  25    1.0813     4.6088     4.7620     3.1965     1.3450     2.1071 
   H  26    5.9747     0.6200     1.0698     1.9038     4.2190     5.7815 
   H  27    4.7075     1.0698     2.0939     0.6200     3.1902     4.8855 
   H  28    3.8662     1.9038     2.6200     0.6200     2.4801     4.1826 
   H  29    3.6892     1.9038     2.0939     0.6200     2.0096     3.6786 
   H  30    5.2045     1.9038     0.6200     2.0939     3.3356     4.6284 
   H  31    6.0856     0.6200     1.9038     1.9038     4.4623     6.1146 
   H  32    5.2289     0.6200     1.9038     1.0698     3.6614     5.3418 
   H  33    6.0647     1.9038     0.6200     2.6200     4.1992     5.5023 
   H  34    5.9697     1.0698     0.6200     2.0939     4.1552     5.6354 
   H  35    1.4158     6.6026     6.7859     5.1889     3.1964     2.8748 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8704     0.0000 
   H  21    1.6169     0.8297     0.0000 
   H  22    2.2380     1.6169     0.8704     0.0000 
   H  23    2.6163     2.2129     1.6169     0.8297     0.0000 
   H  24    2.6353     3.0826     3.2222     3.0528     2.6076     0.0000 
   H  25    2.8964     3.5077     3.7937     3.7448     3.3712     0.7971 
   H  26    5.9728     5.7522     5.1816     4.3413     3.5697     4.3787 
   H  27    5.2840     5.3060     4.9458     4.2378     3.4094     3.1484 
   H  28    4.6663     4.8049     4.5641     3.9610     3.1646     2.3431 
   H  29    4.0466     4.0753     3.7583     3.1107     2.3017     2.0925 
   H  30    4.6454     4.2815     3.6281     2.7638     2.0703     3.7039 
   H  31    6.4089     6.2902     5.7927     4.9860     4.1785     4.5039 
   H  32    5.6963     5.6586     5.2388     4.4844     3.6565     3.6582 
   H  33    5.4960     5.0871     4.3901     3.5197     2.8940     4.5410 
   H  34    5.7555     5.4660     4.8476     3.9902     3.2576     4.3877 
   H  35    3.6500     4.4875     5.0588     5.2947     5.1329     2.7806 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.0485     0.0000 
   H  27    3.6843     1.6640     0.0000 
   H  28    2.8248     2.4531     0.8768     0.0000 
   H  29    2.7622     2.2910     1.2400     0.8768     0.0000 
   H  30    4.4820     1.6640     2.3532     2.6924     2.0000     0.0000 
   H  31    5.0831     0.8768     1.4142     2.2910     2.4531     2.4531 
   H  32    4.2146     1.2400     0.5374     1.4142     1.6640     2.2910 
   H  33    5.3069     1.4142     2.6924     3.2400     2.6924     0.8768 
   H  34    5.1023     0.5374     2.0000     2.6924     2.3532     1.2400 
   H  35    2.0284     7.0645     5.6317     4.7561     4.7857     6.4828 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.2910     2.4531     0.0000 
   H  34    1.4142     1.6640     0.8768     0.0000 
   H  35    7.0445     6.1685     7.3213     7.1302     0.0000 



ATOMIC CHARGES
   O   1   -0.4445254531
   O   2   -0.2262278720
   O   3   -0.4805676926
   O   4   -0.2509524394
   N   5   -0.2638548310
   C   6    0.0392102169
   C   7   -0.0322478629
   C   8   -0.0353398150
   C   9    0.0181757136
   C  10    0.0634471511
   C  11    0.4036169201
   C  12    0.1067900029
   C  13    0.3064835305
   C  14   -0.0253133078
   C  15   -0.0253133078
   C  16   -0.0253133078
   H  17    0.0506674106
   H  18    0.0283723131
   H  19    0.0283723131
   H  20    0.0280944504
   H  21    0.0280944504
   H  22    0.0465569195
   H  23    0.0465569195
   H  24    0.0395805253
   H  25    0.0395805253
   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    0.2950519376


BOND ANGLES
  11    1   12   C2   O3   C3    120.001
  13    3   35   C2   O3   HO    120.003
   6    5    9   C3  Nam   C3    107.997
   6    5   11   C3  Nam   C2    126.001
   9    5   11   C3  Nam   C2    126.001
   5    6    7  Nam   C3   C3    108.001
   5    6   10  Nam   C3   C3    125.995
   5    6   17  Nam   C3   HC     62.999
   7    6   10   C3   C3   C3    126.004
   7    6   17   C3   C3   HC    171.000
  10    6   17   C3   C3   HC     62.996
   6    7    8   C3   C3   C3    108.000
   6    7   18   C3   C3   HC     83.999
   6    7   19   C3   C3   HC    167.999
   8    7   18   C3   C3   HC    168.001
   8    7   19   C3   C3   HC     84.001
  18    7   19   HC   C3   HC     84.001
   7    8    9   C3   C3   C3    108.000
   7    8   20   C3   C3   HC     84.001
   7    8   21   C3   C3   HC    167.999
   9    8   20   C3   C3   HC    167.999
   9    8   21   C3   C3   HC     84.000
  20    8   21   HC   C3   HC     83.999
   5    9    8  Nam   C3   C3    108.001
   5    9   22  Nam   C3   HC    167.992
   5    9   23  Nam   C3   HC     83.996
   8    9   22   C3   C3   HC     84.007
   8    9   23   C3   C3   HC    168.003
  22    9   23   HC   C3   HC     83.996
   6   10   13   C3   C3   C2    119.992
   6   10   24   C3   C3   HC     80.000
   6   10   25   C3   C3   HC    160.006
  13   10   24   C2   C3   HC    160.008
  13   10   25   C2   C3   HC     80.002
  24   10   25   HC   C3   HC     80.006
   1   11    2   O3   C2   O2    119.999
   1   11    5   O3   C2  Nam    120.001
   2   11    5   O2   C2  Nam    120.001
   1   12   14   O3   C3   C3    179.974
   1   12   15   O3   C3   C3     90.000
   1   12   16   O3   C3   C3     90.000
  14   12   15   C3   C3   C3     90.000
  14   12   16   C3   C3   C3     90.000
  15   12   16   C3   C3   C3    179.974
   3   13    4   O3   C2   O2    119.998
   3   13   10   O3   C2   C3    119.997
   4   13   10   O2   C2   C3    120.005
  12   14   26   C3   C3   HC     90.000
  12   14   31   C3   C3   HC    179.974
  12   14   32   C3   C3   HC     90.000
  26   14   31   HC   C3   HC     90.000
  26   14   32   HC   C3   HC    179.974
  31   14   32   HC   C3   HC     90.000
  12   15   30   C3   C3   HC     90.000
  12   15   33   C3   C3   HC    179.974
  12   15   34   C3   C3   HC     90.000
  30   15   33   HC   C3   HC     90.000
  30   15   34   HC   C3   HC    179.974
  33   15   34   HC   C3   HC     90.000
  12   16   27   C3   C3   HC     90.000
  12   16   28   C3   C3   HC    179.974
  12   16   29   C3   C3   HC     90.000
  27   16   28   HC   C3   HC     90.000
  27   16   29   HC   C3   HC    179.974
  28   16   29   HC   C3   HC     90.000


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


CHIRAL ATOMS
  15   12   16   29    180.000