Sign In Join Free

Products Information

tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate
tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate ID: AN-14153
CAS:859027-48-8
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(C(=O)N1C[C@H](CC1)CN(C)C)C(C)(C)C	24820458
FORMULA: C12H24N2O2
MASS: 228.3312
EXACT MASS: 228.1837780
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    5.0064     4.7650     3.3318     0.0000 
   C   5    3.3317     3.0608     1.6180     1.7321     0.0000 
   C   6    3.0608     3.3317     1.6180     2.0886     1.0000     0.0000 
   C   7    2.6767     2.0886     1.0000     2.6767     0.9999     1.6180 
   C   8    2.0886     2.6767     1.0000     3.0608     1.6180     0.9999 
   C   9    4.3154     3.8542     2.5876     1.0000     1.0000     1.7820 
   C  10    1.0000     1.0000     1.0000     4.3155     2.5876     2.5876 
   C  11    1.0000     2.0000     2.6457     5.9655     4.2636     4.0553 
   C  12    5.9655     5.5850     4.2636     1.0000     2.6458     3.0884 
   C  13    4.8972     5.0068     3.3805     1.0000     2.0000     1.8366 
   C  14    2.0000     2.6457     3.6055     6.9361     5.2207     5.0521 
   C  15    1.4142     2.9093     3.1196     6.2993     4.6808     4.2636 
   C  16    1.4142     1.2393     2.5036     5.7873     4.0553     4.0883 
   H  17    3.7515     3.6492     2.1027     1.2582     0.6200     0.9064 
   H  18    3.6807     3.8801     2.1989     1.5714     1.1202     0.6200 
   H  19    3.1768     3.7316     2.0013     2.3948     1.6116     0.6199 
   H  20    2.5190     1.5713     1.1202     3.2403     1.6116     2.1989 
   H  21    3.2403     2.3948     1.6116     2.5190     1.1201     2.0014 
   H  22    2.3948     3.2403     1.6116     3.1768     2.0014     1.1201 
   H  23    1.5713     2.5190     1.1202     3.6808     2.1989     1.6116 
   H  24    4.1544     3.4639     2.4337     1.5967     1.0813     2.0509 
   H  25    4.8667     4.2586     3.1347     1.0812     1.5968     2.3986 
   H  26    5.8355     5.2840     4.1072     1.1765     2.5121     3.1387 
   H  27    6.5663     6.1203     4.8550     1.6200     3.2380     3.7083 
   H  28    6.1554     5.9356     4.5007     1.1766     2.9083     3.1611 
   H  29    5.5172     5.5947     3.9903     1.1766     2.5558     2.4566 
   H  30    4.9311     5.2476     3.5545     1.6200     2.3715     1.9402 
   H  31    4.2772     4.4277     2.7752     1.1767     1.4956     1.2166 
   H  32    1.9038     1.7777     3.1229     6.4048     4.6732     4.7017 
   H  33    1.9038     1.0063     2.6112     5.7619     4.0468     4.2290 
   H  34    1.0698     0.8248     1.8848     5.1704     3.4383     3.4771 
   H  35    1.0698     2.7583     2.6488     5.7377     4.1577     3.6816 
   H  36    1.9038     3.4980     3.5256     6.5745     5.0228     4.5007 
   H  37    1.9038     3.1762     3.6354     6.8710     5.2252     4.8549 
   H  38    2.0939     3.0874     3.8024     7.1002     5.4161     5.1344 
   H  39    2.6200     3.1407     4.2100     7.5418     5.8213     5.6706 
   H  40    2.0939     2.2883     3.5086     6.8247     5.0937     5.0452 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.7819     2.5876     0.0000 
   C  10    1.7820     1.7820     3.5201     0.0000 
   C  11    3.5129     3.0883     5.2267     1.7320     0.0000 
   C  12    3.5128     4.0554     1.7321     5.2268     6.9085     0.0000 
   C  13    2.9963     2.8220     1.7320     4.3771     5.8919     1.7320 
   C  14    4.4177     4.0882     6.1656     2.6457     1.0000     7.8657 
   C  15    4.0854     3.2637     5.6768     2.3942     1.0000     7.2800 
   C  16    3.1607     3.2286     4.9407     1.5060     1.0000     6.6677 
   H  17    1.6153     1.8211     0.9063     3.0990     4.7177     2.2405 
   H  18    2.0014     1.6116     1.5351     3.1853     4.6753     2.5634 
   H  19    2.1988     1.1201     2.2972     2.8880     4.1746     3.3786 
   H  20    0.6201     2.0014     2.2972     1.5350     3.2322     4.0224 
   H  21    0.6200     2.1989     1.5350     2.2972     4.0224     3.2322 
   H  22    2.1989     0.6200     2.8880     2.2972     3.3786     4.1747 
   H  23    2.0014     0.6201     3.1853     1.5350     2.5633     4.6754 
   H  24    1.4934     2.6728     0.6199     3.2752     5.0063     2.1828 
   H  25    2.2510     3.2017     0.6201     4.0269     5.7510     1.4155 
   H  26    3.2630     4.0468     1.5201     5.0280     6.7428     0.6199 
   H  27    4.0686     4.6732     2.2901     5.8064     7.5006     0.6200 
   H  28    3.8472     4.1574     2.1115     5.4887     7.1245     0.6200 
   H  29    3.5556     3.4406     2.1114     4.9887     6.5118     1.5200 
   H  30    3.3326     2.8455     2.2900     4.5273     5.9310     2.2901 
   H  31    2.4661     2.2040     1.5201     3.7683     5.2719     2.1115 
   H  32    3.7687     3.8258     5.5504     2.1242     1.1766     7.2794 
   H  33    3.0883     3.4608     4.8593     1.6788     1.6200     6.5905 
   H  34    2.5584     2.6418     4.3341     0.8901     1.1766     6.0577 
   H  35    3.6395     2.6846     5.1574     2.0631     1.1766     6.7257 
   H  36    4.5157     3.5138     6.0227     2.9035     1.6200     7.5677 
   H  37    4.5720     3.8555     6.2146     2.8242     1.1766     7.8441 
   H  38    4.6880     4.1435     6.3891     2.9083     1.1766     8.0561 
   H  39    4.9969     4.7081     6.7565     3.2380     1.6200     8.4641 
   H  40    4.2217     4.1264     5.9980     2.5121     1.1766     7.7205 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.8881     0.0000 
   C  15    6.0679     1.4142     0.0000 
   C  16    5.8829     1.4142     2.0000     0.0000 
   H  17    1.3812     5.6955     5.0424     4.5921     0.0000 
   H  18    1.2166     5.6718     4.8703     4.6901     0.6569     0.0000 
   H  19    1.8742     5.1733     4.2364     4.3484     1.3911     0.8297 
   H  20    3.6113     4.0680     3.9264     2.7344     2.2303     2.6163 
   H  21    3.0385     4.8846     4.6543     3.5632     1.7041     2.2380 
   H  22    2.7401     4.3698     3.3758     3.6652     2.0265     1.6169 
   H  23    3.4116     3.5598     2.6579     2.8419     2.4398     2.2129 
   H  24    2.3450     5.9048     5.5526     4.6145     1.3136     1.9701 
   H  25    2.0294     6.6681     6.2458     5.3980     1.5090     2.1072 
   H  26    2.1114     7.6731     7.1929     6.4181     2.2395     2.6961 
   H  27    2.2900     8.4501     7.8904     7.2292     2.8557     3.1810 
   H  28    1.5200     8.1012     7.4179     6.9637     2.4069     2.5771 
   H  29    0.6200     7.5079     6.6812     6.4938     1.9481     1.8366 
   H  30    0.6200     6.9310     6.0041     6.0254     1.7644     1.3679 
   H  31    0.6200     6.2683     5.4560     5.2742     0.8884     0.5966 
   H  32    6.5013     1.0698     2.0939     0.6200     5.2120     5.3060 
   H  33    5.9622     1.9038     2.6200     0.6200     4.6224     4.8049 
   H  34    5.2649     1.9038     2.0939     0.6200     3.9722     4.0753 
   H  35    5.4708     1.9038     0.6200     2.0939     4.4852     4.2815 
   H  36    6.2553     1.9038     0.6200     2.6200     5.3287     5.0871 
   H  37    6.6691     1.0698     0.6200     2.0939     5.6128     5.4660 
   H  38    6.9653     0.6200     1.0698     1.9038     5.8454     5.7522 
   H  39    7.5063     0.6200     1.9038     1.9038     6.3053     6.2902 
   H  40    6.8662     0.6200     1.9038     1.0698     5.6106     5.6586 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.7508     0.0000 
   H  21    2.6162     0.8298     0.0000 
   H  22    0.8703     2.6163     2.7508     0.0000 
   H  23    1.6169     2.2380     2.6163     0.8298     0.0000 
   H  24    2.6353     1.8937     1.0715     3.0826     3.2223     0.0000 
   H  25    2.8964     2.6875     1.8684     3.5076     3.7937     0.7971 
   H  26    3.5257     3.7128     2.8931     4.2556     4.6593     1.8216 
   H  27    3.9926     4.5504     3.7409     4.7938     5.2931     2.6726 
   H  28    3.3418     4.3981     3.6459     4.1849     4.7726     2.6419 
   H  29    2.4686     4.1628     3.5373     3.3384     4.0269     2.7298 
   H  30    1.7718     3.9525     3.4679     2.6287     3.3852     2.8866 
   H  31    1.3038     3.0861     2.5925     2.1540     2.7983     2.0775 
   H  32    4.9458     3.3203     4.1500     4.2379     3.4094     5.2093 
   H  33    4.5641     2.5768     3.3973     3.9611     3.1646     4.4678 
   H  34    3.7583     2.1675     2.9899     3.1107     2.3017     4.0274 
   H  35    3.6281     3.5550     4.2314     2.7639     2.0703     5.0752 
   H  36    4.3901     4.4162     5.1055     3.5198     2.8940     5.9509 
   H  37    4.8476     4.3548     5.1174     3.9903     3.2576     6.0559 
   H  38    5.1816     4.4039     5.1984     4.3414     3.5697     6.1812 
   H  39    5.7927     4.6191     5.4429     4.9861     4.1785     6.4768 
   H  40    5.2388     3.8041     4.6330     4.4845     3.6565     5.6828 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0254     0.0000 
   H  27    1.8777     0.8768     0.0000 
   H  28    1.9299     1.2399     0.8768     0.0000 
   H  29    2.2545     2.0378     1.9721     1.1120     0.0000 
   H  30    2.6366     2.7144     2.8059     1.9721     0.8768     0.0000 
   H  31    1.9809     2.3521     2.7145     2.0380     1.2400     0.8767 
   H  32    5.9970     7.0194     7.8368     7.5813     7.1128     6.6365 
   H  33    5.2633     6.2887     7.1265     6.9348     6.5596     6.1651 
   H  34    4.8043     5.8208     6.6239     6.3465     5.8750     5.4162 
   H  35    5.7404     6.6653     7.3399     6.8419     6.0815     5.3926 
   H  36    6.6101     7.5254     8.1842     7.6600     6.8578     6.1314 
   H  37    6.7702     7.7342     8.4506     8.0006     7.2843     6.6172 
   H  38    6.9215     7.9076     8.6537     8.2485     7.5841     6.9530 
   H  39    7.2477     8.2581     9.0442     8.7093     8.1260     7.5510 
   H  40    6.4643     7.4828     8.2879     7.9992     7.4825     6.9644 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    5.8916     0.0000 
   H  33    5.3700     0.8768     0.0000 
   H  34    4.6576     1.2400     0.8768     0.0000 
   H  35    4.8625     2.3532     2.6924     2.0000     0.0000 
   H  36    5.6566     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  37    6.0549     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  38    6.3467     1.6640     2.4531     2.2910     1.6640     1.4142 
   H  39    6.8866     1.4142     2.2910     2.4531     2.4531     2.2910 
   H  40    6.2507     0.5374     1.4142     1.6640     2.2910     2.4531 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    0.5374     0.0000 
   H  39    1.4142     0.8768     0.0000 
   H  40    1.6640     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4445313703
   O   2   -0.2262374327
   N   3   -0.2671060712
   N   4   -0.3080300266
   C   5   -0.0109361960
   C   6   -0.0316089649
   C   7    0.0218334056
   C   8    0.0181485983
   C   9    0.0026175508
   C  10    0.4033698180
   C  11    0.1067898908
   C  12   -0.0130398618
   C  13   -0.0130398618
   C  14   -0.0253133083
   C  15   -0.0253133083
   C  16   -0.0253133083
   H  17    0.0328789185
   H  18    0.0283924587
   H  19    0.0283924587
   H  20    0.0468598170
   H  21    0.0468598170
   H  22    0.0465554399
   H  23    0.0465554399
   H  24    0.0429503068
   H  25    0.0429503068
   H  26    0.0390518157
   H  27    0.0390518157
   H  28    0.0390518157
   H  29    0.0390518157
   H  30    0.0390518157
   H  31    0.0390518157
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877
   H  35    0.0267782877
   H  36    0.0267782877
   H  37    0.0267782877
   H  38    0.0267782877
   H  39    0.0267782877
   H  40    0.0267782877


BOND ANGLES
  10    1   11   C2   O3   C3    120.001
   7    3    8   C3  Nam   C3    107.997
   7    3   10   C3  Nam   C2    126.001
   8    3   10   C3  Nam   C2    126.001
   9    4   12   C3   N3   C3    120.002
   9    4   13   C3   N3   C3    119.995
  12    4   13   C3   N3   C3    120.003
   6    5    7   C3   C3   C3    108.000
   6    5    9   C3   C3   C3    126.001
   6    5   17   C3   C3   HC     63.009
   7    5    9   C3   C3   C3    125.999
   7    5   17   C3   C3   HC    171.009
   9    5   17   C3   C3   HC     62.992
   5    6    8   C3   C3   C3    108.000
   5    6   18   C3   C3   HC     84.001
   5    6   19   C3   C3   HC    167.999
   8    6   18   C3   C3   HC    167.999
   8    6   19   C3   C3   HC     84.000
  18    6   19   HC   C3   HC     83.999
   3    7    5  Nam   C3   C3    108.001
   3    7   20  Nam   C3   HC     83.996
   3    7   21  Nam   C3   HC    168.001
   5    7   20   C3   C3   HC    168.003
   5    7   21   C3   C3   HC     83.998
  20    7   21   HC   C3   HC     84.005
   3    8    6  Nam   C3   C3    108.001
   3    8   22  Nam   C3   HC    168.001
   3    8   23  Nam   C3   HC     83.996
   6    8   22   C3   C3   HC     83.998
   6    8   23   C3   C3   HC    168.003
  22    8   23   HC   C3   HC     84.005
   4    9    5   N3   C3   C3    120.002
   4    9   24   N3   C3   HC    159.990
   4    9   25   N3   C3   HC     79.989
   5    9   24   C3   C3   HC     80.008
   5    9   25   C3   C3   HC    160.009
  24    9   25   HC   C3   HC     80.001
   1   10    2   O3   C2   O2    119.999
   1   10    3   O3   C2  Nam    120.001
   2   10    3   O2   C2  Nam    120.001
   1   11   14   O3   C3   C3    179.974
   1   11   15   O3   C3   C3     90.000
   1   11   16   O3   C3   C3     90.000
  14   11   15   C3   C3   C3     90.000
  14   11   16   C3   C3   C3     90.000
  15   11   16   C3   C3   C3    179.974
   4   12   26   N3   C3   HC     89.998
   4   12   27   N3   C3   HC    179.974
   4   12   28   N3   C3   HC     89.996
  26   12   27   HC   C3   HC     90.005
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     90.000
   4   13   29   N3   C3   HC     89.999
   4   13   30   N3   C3   HC    179.974
   4   13   31   N3   C3   HC     90.010
  29   13   30   HC   C3   HC     90.000
  29   13   31   HC   C3   HC    179.974
  30   13   31   HC   C3   HC     89.991
  11   14   38   C3   C3   HC     90.000
  11   14   39   C3   C3   HC    179.974
  11   14   40   C3   C3   HC     90.000
  38   14   39   HC   C3   HC     90.000
  38   14   40   HC   C3   HC    179.974
  39   14   40   HC   C3   HC     90.000
  11   15   35   C3   C3   HC     90.000
  11   15   36   C3   C3   HC    179.974
  11   15   37   C3   C3   HC     90.000
  35   15   36   HC   C3   HC     90.000
  35   15   37   HC   C3   HC    179.974
  36   15   37   HC   C3   HC     90.000
  11   16   32   C3   C3   HC     90.000
  11   16   33   C3   C3   HC    179.974
  11   16   34   C3   C3   HC     90.000
  32   16   33   HC   C3   HC     90.000
  32   16   34   HC   C3   HC    179.974
  33   16   34   HC   C3   HC     90.000


TORSION ANGLES
  11    1   10    2      0.026
  11    1   10    3    179.974
  10    1   11   14    180.000
  10    1   11   15    179.974
  10    1   11   16      0.026
   8    3    7    5      0.026
   8    3    7   20    179.974
   8    3    7   21    179.974
  10    3    7    5    179.974
  10    3    7   20      0.026
  10    3    7   21      0.026
   7    3    8    6      0.026
   7    3    8   22    179.974
   7    3    8   23    179.974
  10    3    8    6    179.974
  10    3    8   22      0.026
  10    3    8   23      0.026
   7    3   10    1    179.974
   7    3   10    2      0.026
   8    3   10    1      0.026
   8    3   10    2    179.974
  12    4    9    5    179.974
  12    4    9   24      0.026
  12    4    9   25      0.026
  13    4    9    5      0.026
  13    4    9   24    179.974
  13    4    9   25    179.974
   9    4   12   26      0.026
   9    4   12   27    179.974
   9    4   12   28    179.974
  13    4   12   26    179.974
  13    4   12   27      0.026
  13    4   12   28      0.026
   9    4   13   29    179.974
   9    4   13   30    179.974
   9    4   13   31      0.026
  12    4   13   29      0.026
  12    4   13   30      0.026
  12    4   13   31    179.974
   7    5    6    8      0.026
   7    5    6   18    179.974
   7    5    6   19    179.974
   9    5    6    8    179.974
   9    5    6   18      0.026
   9    5    6   19      0.026
  17    5    6    8    179.974
  17    5    6   18      0.026
  17    5    6   19      0.026
   6    5    7    3      0.026
   6    5    7   20    179.974
   6    5    7   21    179.974
   9    5    7    3    179.974
   9    5    7   20      0.026
   9    5    7   21      0.026
  17    5    7    3      0.026
  17    5    7   20    179.974
  17    5    7   21    179.974
   6    5    9    4      0.026
   6    5    9   24    179.974
   6    5    9   25    179.974
   7    5    9    4    179.974
   7    5    9   24      0.026
   7    5    9   25      0.026
  17    5    9    4      0.026
  17    5    9   24    179.974
  17    5    9   25    179.974
   5    6    8    3      0.026
   5    6    8   22    179.974
   5    6    8   23    179.974
  18    6    8    3    179.974
  18    6    8   22      0.026
  18    6    8   23      0.026
  19    6    8    3    179.974
  19    6    8   22      0.026
  19    6    8   23      0.026
   1   11   14   38    180.000
   1   11   14   39    180.000
   1   11   14   40    180.000
  15   11   14   38      0.026
  15   11   14   39    180.000
  15   11   14   40    179.974
  16   11   14   38    179.974
  16   11   14   39    180.000
  16   11   14   40      0.026
   1   11   15   35      0.026
   1   11   15   36    180.000
   1   11   15   37    179.974
  14   11   15   35    179.974
  14   11   15   36    180.000
  14   11   15   37      0.026
  16   11   15   35    180.000
  16   11   15   36    180.000
  16   11   15   37    180.000
   1   11   16   32    179.974
   1   11   16   33    180.000
   1   11   16   34      0.026
  14   11   16   32      0.026
  14   11   16   33    180.000
  14   11   16   34    179.974
  15   11   16   32    180.000
  15   11   16   33    180.000
  15   11   16   34    180.000


CHIRAL ATOMS
  15   11   16   34    180.000