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3-amino-1-tert-butoxycarbonyl-pyrrolidine-3-carboxylic acid
3-amino-1-tert-butoxycarbonyl-pyrrolidine-3-carboxylic acid ID: AN-26971
CAS:862372-66-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1CC(N)(CC1)C(=O)O)C(C)(C)C	24730316
FORMULA: C10H18N2O4
MASS: 230.2609
EXACT MASS: 230.1266571
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5663     0.0000 
   O   3    5.0580     1.7320     0.0000 
   O   4    1.7321     4.7031     4.5663     0.0000 
   N   5    1.7321     3.0608     3.3318     1.7320     0.0000 
   N   6    4.0715     2.1726     1.1941     3.3985     2.3494     0.0000 
   C   7    3.3317     1.7320     1.7321     3.0608     1.6180     1.0000 
   C   8    3.0608     1.5059     2.3941     3.3318     1.6180     1.9753 
   C   9    2.6768     2.7181     2.5135     2.0886     1.0000     1.4141 
   C  10    2.0886     2.4907     3.2770     2.6767     1.0000     2.5876 
   C  11    4.2636     1.0000     1.0000     4.0554     2.5876     1.1756 
   C  12    1.0001     4.0554     4.2636     1.0000     1.0000     3.1962 
   C  13    1.0000     5.5613     5.9717     2.0000     2.6458     4.9267 
   C  14    2.0000     6.5579     6.9093     2.6457     3.6055     5.8282 
   C  15    1.4142     5.7384     6.4129     2.9093     3.1197     5.4687 
   C  16    1.4142     5.5613     5.6742     1.2393     2.5036     4.5429 
   H  17    3.1769     1.5582     2.8271     3.7317     2.0014     2.5638 
   H  18    3.6808     0.8861     2.0061     3.8801     2.1989     1.9111 
   H  19    3.2403     2.8049     2.1989     2.3948     1.6116     1.0107 
   H  20    2.5191     3.3366     2.9982     1.5714     1.1202     1.8273 
   H  21    1.5713     3.0814     3.8863     2.5190     1.1202     3.1360 
   H  22    2.3948     2.4194     3.5143     3.2403     1.6117     3.0008 
   H  23    4.0397     2.7870     1.6961     3.1138     2.3892     0.6200 
   H  24    4.6496     2.0319     0.6225     4.0182     2.9188     0.6200 
   H  25    1.0698     4.9441     5.0708     0.8248     1.8847     3.9536 
   H  26    1.9038     5.6509     5.5726     1.0063     2.6112     4.4033 
   H  27    1.9038     6.1791     6.2809     1.7777     3.1229     5.1394 
   H  28    1.9038     6.3389     6.9554     3.1763     3.6355     5.9735 
   H  29    1.9038     5.9307     6.7466     3.4980     3.5257     5.8655 
   H  30    1.0697     5.1425     5.8857     2.7583     2.6489     4.9900 
   H  31    2.0939     6.5399     6.7347     2.2884     3.5087     5.6106 
   H  32    2.6200     7.1762     7.4987     3.1408     4.2100     6.4018 
   H  33    2.0938     6.6340     7.1337     3.0874     3.8024     6.1012 
   H  34    5.1830     0.6200     1.8396     5.3039     3.6771     2.5654 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9999     0.0000 
   C   9    0.9999     1.6180     0.0000 
   C  10    1.6180     1.0000     1.6180     0.0000 
   C  11    1.0000     1.4141     1.9753     2.3494     0.0000 
   C  12    2.5876     2.5876     1.7820     1.7820     3.5739     0.0000 
   C  13    4.2636     4.0554     3.5129     3.0883     5.2207     1.7321 
   C  14    5.2207     5.0521     4.4177     4.0882     6.1914     2.6458 
   C  15    4.6808     4.2637     4.0855     3.2637     5.5667     2.3942 
   C  16    4.0553     4.0883     3.1607     3.2285     5.0521     1.5059 
   H  17    1.6116     0.6200     2.1989     1.1202     1.8273     2.8881 
   H  18    1.1202     0.6200     2.0014     1.6116     1.0107     3.1853 
   H  19    1.1202     2.0014     0.6200     2.1989     1.9111     2.2972 
   H  20    1.6116     2.1989     0.6200     2.0014     2.5638     1.5351 
   H  21    2.1989     1.6116     2.0014     0.6200     2.9683     1.5351 
   H  22    2.0014     1.1202     2.1990     0.6200     2.5304     2.2973 
   H  23    1.4158     2.4141     1.3894     2.8490     1.7934     3.0942 
   H  24    1.4158     2.2724     2.0194     3.0316     1.0833     3.7984 
   H  25    3.4383     3.4771     2.5585     2.6418     4.4339     0.8901 
   H  26    4.0468     4.2290     3.0883     3.4608     5.0452     1.6788 
   H  27    4.6732     4.7018     3.7688     3.8258     5.6707     2.1243 
   H  28    5.2252     4.8550     4.5721     3.8555     6.1335     2.8243 
   H  29    5.0228     4.5008     4.5158     3.5138     5.8571     2.9035 
   H  30    4.1577     3.6817     3.6395     2.6847     5.0124     2.0632 
   H  31    5.0938     5.0453     4.2218     4.1264     6.0847     2.5121 
   H  32    5.8213     5.6707     4.9969     4.7081     6.7975     3.2380 
   H  33    5.4160     5.1344     4.6880     4.1434     6.3570     2.9083 
   H  34    2.2900     2.1242     3.2881     3.1028     1.4157     4.6732 

              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    4.1747     5.1733     4.2364     4.3484     0.0000 
   H  18    4.6753     5.6718     4.8704     4.6901     0.8297     0.0000 
   H  19    4.0224     4.8846     4.6543     3.5632     2.6162     2.2380 
   H  20    3.2323     4.0681     3.9265     2.7345     2.7508     2.6162 
   H  21    2.5634     3.5598     2.6580     2.8419     1.6169     2.2129 
   H  22    3.3786     4.3698     3.3759     3.6652     0.8704     1.6169 
   H  23    4.8150     5.6613     5.4535     4.3161     3.0273     2.4556 
   H  24    5.5252     6.4371     6.0349     5.1610     2.7991     2.0371 
   H  25    1.1766     1.9038     2.0939     0.6200     3.7583     4.0754 
   H  26    1.6200     1.9038     2.6200     0.6200     4.5641     4.8049 
   H  27    1.1767     1.0698     2.0939     0.6201     4.9459     5.3061 
   H  28    1.1766     1.0698     0.6200     2.0939     4.8477     5.4661 
   H  29    1.6200     1.9038     0.6200     2.6200     4.3902     5.0872 
   H  30    1.1766     1.9038     0.6200     2.0938     3.6282     4.2816 
   H  31    1.1766     0.6200     1.9038     1.0698     5.2389     5.6586 
   H  32    1.6200     0.6200     1.9038     1.9038     5.7927     6.2902 
   H  33    1.1766     0.6200     1.0697     1.9038     5.1816     5.7522 
   H  34    6.1791     7.1762     6.3389     6.1790     2.1243     1.5050 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8297     0.0000 
   H  21    2.6163     2.2380     0.0000 
   H  22    2.7509     2.6163     0.8298     0.0000 
   H  23    0.7996     1.5933     3.3311     3.3403     0.0000 
   H  24    1.6272     2.4472     3.6140     3.3675     1.0739     0.0000 
   H  25    2.9899     2.1676     2.3018     3.1107     3.7598     4.5691 
   H  26    3.3973     2.5769     3.1646     3.9610     4.0998     5.0227 
   H  27    4.1500     3.3204     3.4095     4.2379     4.8878     5.7588 
   H  28    5.1175     4.3549     3.2577     3.9903     5.9162     6.5534 
   H  29    5.1055     4.4163     2.8941     3.5198     5.8999     6.4091 
   H  30    4.2315     3.5551     2.0703     2.7639     5.0247     5.5372 
   H  31    4.6330     3.8042     3.6566     4.4846     5.3843     6.2280 
   H  32    5.4429     4.6192     4.1785     4.9861     6.2090     7.0145 
   H  33    5.1984     4.4039     3.5697     4.3414     5.9899     6.6972 
   H  34    3.3134     3.9016     3.6857     2.9941     3.1848     2.2886 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    2.3533     2.6924     2.0001     0.0000 
   H  29    2.6924     3.2400     2.6924     0.8768     0.0000 
   H  30    2.0000     2.6923     2.3532     1.2400     0.8768     0.0000 
   H  31    1.6640     1.4142     0.5374     1.6640     2.4531     2.2910 
   H  32    2.4531     2.2910     1.4142     1.4142     2.2910     2.4530 
   H  33    2.2910     2.4530     1.6640     0.5374     1.4142     1.6639 
   H  34    5.5613     6.2598     6.7972     6.9428     6.5135     5.7384 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2400     0.8768     0.0000 
   H  34    7.1598     7.7948     7.2459     0.0000 



ATOMIC CHARGES
   O   1   -0.4445308475
   O   2   -0.4792974567
   O   3   -0.2488663558
   O   4   -0.2262365948
   N   5   -0.2650523258
   N   6   -0.3145653680
   C   7    0.1318082458
   C   8   -0.0069717480
   C   9    0.0463037772
   C  10    0.0201226657
   C  11    0.3265098364
   C  12    0.4034281627
   C  13    0.1067898939
   C  14   -0.0253133083
   C  15   -0.0253133083
   C  16   -0.0253133083
   H  17    0.0304023321
   H  18    0.0304023321
   H  19    0.0489126691
   H  20    0.0489126691
   H  21    0.0466190955
   H  22    0.0466190955
   H  23    0.1192558988
   H  24    0.1192558988
   H  25    0.0267782877
   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    0.2951134596


BOND ANGLES
  12    1   13   C2   O3   C3    119.997
  11    2   34   C2   O3   HO    119.999
   9    5   10   C3  Nam   C3    107.998
   9    5   12   C3  Nam   C2    126.000
  10    5   12   C3  Nam   C2    126.001
   7    6   23   C3   N3   HC    120.002
   7    6   24   C3   N3   HC    119.997
  23    6   24   HC   N3   HC    120.001
   6    7    8   N3   C3   C3    161.998
   6    7    9   N3   C3   C3     89.995
   6    7   11   N3   C3   C2     72.003
   8    7    9   C3   C3   C3    108.007
   8    7   11   C3   C3   C2     89.995
   9    7   11   C3   C3   C2    161.998
   7    8   10   C3   C3   C3    107.998
   7    8   17   C3   C3   HC    168.005
   7    8   18   C3   C3   HC     84.005
  10    8   17   C3   C3   HC     83.996
  10    8   18   C3   C3   HC    167.997
  17    8   18   HC   C3   HC     84.000
   5    9    7  Nam   C3   C3    107.998
   5    9   19  Nam   C3   HC    167.997
   5    9   20  Nam   C3   HC     83.996
   7    9   19   C3   C3   HC     84.005
   7    9   20   C3   C3   HC    168.005
  19    9   20   HC   C3   HC     84.000
   5   10    8  Nam   C3   C3    107.998
   5   10   21  Nam   C3   HC     84.001
   5   10   22  Nam   C3   HC    168.001
   8   10   21   C3   C3   HC    168.001
   8   10   22   C3   C3   HC     84.000
  21   10   22   HC   C3   HC     84.001
   2   11    3   O3   C2   O2    119.995
   2   11    7   O3   C2   C3    120.003
   3   11    7   O2   C2   C3    120.002
   1   12    4   O3   C2   O2    120.001
   1   12    5   O3   C2  Nam    119.997
   4   12    5   O2   C2  Nam    120.003
   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   31   C3   C3   HC     90.004
  13   14   32   C3   C3   HC    179.974
  13   14   33   C3   C3   HC     89.996
  31   14   32   HC   C3   HC     90.000
  31   14   33   HC   C3   HC    179.974
  32   14   33   HC   C3   HC     90.000
  13   15   28   C3   C3   HC     90.004
  13   15   29   C3   C3   HC    179.974
  13   15   30   C3   C3   HC     89.996
  28   15   29   HC   C3   HC     90.000
  28   15   30   HC   C3   HC    179.974
  29   15   30   HC   C3   HC     90.000
  13   16   25   C3   C3   HC     90.004
  13   16   26   C3   C3   HC    179.974
  13   16   27   C3   C3   HC     90.004
  25   16   26   HC   C3   HC     90.000
  25   16   27   HC   C3   HC    179.974
  26   16   27   HC   C3   HC     89.993


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


CHIRAL ATOMS
  15   13   16   27    179.974