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tert-butyl (1S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
tert-butyl (1S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate ID: AN-3842
CAS:163513-98-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1[C@H]2CC[C@@H]1C(=O)C2)C(C)(C)C	10242252
FORMULA: C11H17NO3
MASS: 211.2576
EXACT MASS: 211.1208434
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.0035     0.0000 
   O   3    1.7320     6.1872     0.0000 
   N   4    1.7321     4.5456     1.7321     0.0000 
   C   5    2.8129     3.3181     2.9017     1.2280     0.0000 
   C   6    3.7115     2.8421     3.4400     2.0062     1.0000     0.0000 
   C   7    4.1987     4.8013     2.9595     2.7229     2.7229     2.2361 
   C   8    4.8457     4.1117     3.8225     3.2042     2.7979     2.0000 
   C   9    4.3200     1.8477     4.8324     3.1032     1.9828     2.1009 
   C  10    5.0043     1.0000     5.2233     3.5587     2.3344     1.9828 
   C  11    1.0000     5.5374     1.0000     1.0001     2.2242     2.9796 
   C  12    1.0000     7.0029     2.0000     2.6458     3.7882     4.6506 
   C  13    2.0000     8.0024     2.6457     3.6055     4.7738     5.6107 
   C  14    1.4142     7.1049     2.9093     3.1196     4.0975     5.0478 
   C  15    1.4142     7.0428     1.2393     2.5036     3.7298     4.4469 
   H  16    2.1215     3.8826     2.6629     0.9701     0.8501     1.8500 
   H  17    4.5090     2.6755     4.0382     2.7815     1.8499     0.8500 
   H  18    3.8350     5.2507     2.4477     2.5347     2.8142     2.5383 
   H  19    4.7065     5.2507     3.3369     3.3061     3.3416     2.8120 
   H  20    5.3023     4.6117     4.1349     3.7184     3.4014     2.6200 
   H  21    5.3023     3.7550     4.3868     3.6111     3.0149     2.0939 
   H  22    4.8353     1.6824     5.4333     3.7015     2.6011     2.6822 
   H  23    4.0111     2.4147     4.7354     3.0124     2.0516     2.4344 
   H  24    2.0939     8.0434     3.0873     3.8024     4.9057     5.7994 
   H  25    2.6200     8.6223     3.1408     4.2101     5.3876     6.2124 
   H  26    2.0938     8.0094     2.2883     3.5086     4.7203     5.4859 
   H  27    1.0698     6.4950     2.7583     2.6489     3.5443     4.5141 
   H  28    1.9037     7.2371     3.4980     3.5257     4.3938     5.3734 
   H  29    1.9037     7.7164     3.1762     3.6354     4.6675     5.5994 
   H  30    1.9037     7.6593     1.7776     3.1229     4.3483     5.0643 
   H  31    1.9038     7.1382     1.0062     2.6113     3.8268     4.4306 
   H  32    1.0697     6.4270     0.8248     1.8848     3.1120     3.8302 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    4.3362     4.0089     0.0000 
   C  10    4.1117     3.5722     1.0000     0.0000 
   C  11    3.2043     3.8885     4.0268     4.5457     0.0000 
   C  12    4.8457     5.5977     5.3148     6.0035     1.7320     0.0000 
   C  13    5.5977     6.4176     6.3112     7.0029     2.6457     1.0000 
   C  14    5.5977     6.2599     5.3171     6.1221     2.3941     1.0000 
   C  15    4.1986     5.0478     5.4975     6.0500     1.5059     1.0000 
   H  16    3.3225     3.5574     2.2571     2.8830     1.7826     3.1204 
   H  17    2.1262     1.5227     2.5291     2.0528     3.7137     5.4208 
   H  18    0.6200     1.6190     4.5985     4.4930     2.8357     4.3958 
   H  19    0.6200     1.1954     4.9113     4.6238     3.7066     5.2876 
   H  20    1.1766     0.6200     4.6161     4.1378     4.3220     5.9972 
   H  21    1.6199     0.6200     3.9219     3.3457     4.3741     6.0997 
   H  22    4.9166     4.5307     0.6201     1.1535     4.6044     5.8205 
   H  23    4.6280     4.4140     0.6200     1.6185     3.8552     4.9876 
   H  24    5.9972     6.7690     6.2938     7.0496     2.9082     1.1766 
   H  25    6.0998     6.9498     6.9296     7.6227     3.2380     1.6200 
   H  26    5.2411     6.1091     6.3891     7.0109     2.5120     1.1766 
   H  27    5.2412     5.8381     4.7004     5.5160     2.0631     1.1766 
   H  28    6.0998     6.7127     5.4122     6.2751     2.9034     1.6199 
   H  29    5.9972     6.7126     5.9345     6.7308     2.8242     1.1766 
   H  30    4.7181     5.5994     6.0966     6.6653     2.1241     1.1766 
   H  31    3.8735     4.7808     5.6966     6.1608     1.6788     1.6200 
   H  32    3.7100     4.5141     4.9035     5.4358     0.8901     1.1766 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    1.4142     2.0000     0.0000 
   H  16    4.1199     3.3127     3.2404     0.0000 
   H  17    6.3592     5.8686     5.1313     2.7000     0.0000 
   H  18    5.0930     5.2045     3.6822     3.2784     2.6000     0.0000 
   H  19    5.9805     6.0870     4.5680     3.9382     2.5903     0.8924 
   H  20    6.7690     6.7127     5.3734     4.1403     2.1065     1.7495 
   H  21    6.9497     6.7126     5.5994     3.8291     1.3991     2.2388 
   H  22    6.8101     5.7503     6.0574     2.8239     3.0217     5.2004 
   H  23    5.9719     4.8940     5.2727     2.0788     2.9931     4.8194 
   H  24    0.6200     1.0698     1.9037     4.1838     6.5832     5.5242 
   H  25    0.6201     1.9038     1.9038     4.7397     6.9497     5.5719 
   H  26    0.6200     1.9037     1.0697     4.1486     6.1895     4.7042 
   H  27    1.9037     0.6200     2.0939     2.7371     5.3471     4.8979 
   H  28    1.9037     0.6200     2.6199     3.5700     6.2112     5.7362 
   H  29    1.0697     0.6200     2.0938     3.9019     6.4077     5.5635 
   H  30    1.0698     2.0939     0.6200     3.8407     5.7401     4.1743 
   H  31    1.9038     2.6200     0.6201     3.4610     5.0439     3.3150 
   H  32    1.9037     2.0938     0.6200     2.6492     4.5256     3.2344 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.0223     0.0000 
   H  21    1.7552     0.8768     0.0000 
   H  22    5.4800     5.1268     4.3898     0.0000 
   H  23    5.2256     5.0309     4.3918     0.8575     0.0000 
   H  24    6.4163     7.1569     7.2754     6.7556     5.9038     0.0000 
   H  25    6.4508     7.2755     7.4954     7.4251     6.5846     0.8768 
   H  26    5.5798     6.4176     6.6659     6.9199     6.1026     1.2399 
   H  27    5.7632     6.3211     6.2599     5.1304     4.2741     1.6639 
   H  28    6.6100     7.1904     7.1367     5.7936     4.9378     1.4142 
   H  29    6.4542     7.1367     7.1903     6.3702     5.5140     0.5374 
   H  30    5.0470     5.8946     6.1640     6.6487     5.8527     1.6639 
   H  31    4.1802     5.0478     5.3599     6.2802     5.5336     2.4531 
   H  32    4.1268     4.8755     5.0478     5.4724     4.7030     2.2910 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    2.4531     2.2910     0.0000 
   H  28    2.2910     2.4530     0.8768     0.0000 
   H  29    1.4142     1.6639     1.2399     0.8768     0.0000 
   H  30    1.4143     0.5374     2.3532     2.6923     2.0000     0.0000 
   H  31    2.2911     1.4142     2.6924     3.2400     2.6923     0.8768 
   H  32    2.4531     1.6639     2.0000     2.6923     2.3531     1.2399 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4445133202
   O   2   -0.2953633237
   O   3   -0.2262082826
   N   4   -0.2540941208
   C   5    0.0366342848
   C   6    0.0877718867
   C   7   -0.0316814978
   C   8   -0.0255782031
   C   9    0.0264727041
   C  10    0.1554537121
   C  11    0.4041959816
   C  12    0.1067902184
   C  13   -0.0253133069
   C  14   -0.0253133069
   C  15   -0.0253133069
   H  16    0.0505727181
   H  17    0.0580537849
   H  18    0.0283910963
   H  19    0.0283910963
   H  20    0.0287885312
   H  21    0.0287885312
   H  22    0.0360347669
   H  23    0.0360347669
   H  24    0.0267782877
   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


BOND ANGLES
  11    1   12   C2   O3   C3    119.999
   5    4    6   C3  Nam   C3     23.079
   5    4   11   C3  Nam   C2    173.141
   6    4   11   C3  Nam   C2    163.780
   4    5    7  Nam   C3   C3     76.968
   4    5    9  Nam   C3   C3    149.357
   4    5   16  Nam   C3   HC     51.856
   7    5    9   C3   C3   C3    133.675
   7    5   16   C3   C3   HC    128.824
   9    5   16   C3   C3   HC     97.501
   4    6    8  Nam   C3   C3    106.221
   4    6   10  Nam   C3   C2    126.278
   4    6   17  Nam   C3   HC    151.221
   8    6   10   C3   C3   C2    127.501
   8    6   17   C3   C3   HC     45.000
  10    6   17   C2   C3   HC     82.501
   5    7    8   C3   C3   C3     83.824
   5    7   18   C3   C3   HC     92.054
   5    7   19   C3   C3   HC    175.883
   8    7   18   C3   C3   HC    175.878
   8    7   19   C3   C3   HC     92.059
  18    7   19   HC   C3   HC     92.063
   6    8    7   C3   C3   C3     90.001
   6    8   20   C3   C3   HC    179.974
   6    8   21   C3   C3   HC     89.998
   7    8   20   C3   C3   HC     90.001
   7    8   21   C3   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000
   5    9   10   C3   C3   C2     97.501
   5    9   22   C3   C3   HC    174.994
   5    9   23   C3   C3   HC     87.504
  10    9   22   C2   C3   HC     87.505
  10    9   23   C2   C3   HC    174.995
  22    9   23   HC   C3   HC     87.490
   2   10    6   O2   C2   C3    142.501
   2   10    9   O2   C2   C3    135.000
   6   10    9   C3   C2   C3     82.499
   1   11    3   O3   C2   O2    120.001
   1   11    4   O3   C2  Nam    120.001
   3   11    4   O2   C2  Nam    119.998
   1   12   13   O3   C3   C3    179.974
   1   12   14   O3   C3   C3     90.000
   1   12   15   O3   C3   C3     90.000
  13   12   14   C3   C3   C3     90.000
  13   12   15   C3   C3   C3     90.000
  14   12   15   C3   C3   C3    179.974
  12   13   24   C3   C3   HC     90.001
  12   13   25   C3   C3   HC    179.974
  12   13   26   C3   C3   HC     89.999
  24   13   25   HC   C3   HC     89.995
  24   13   26   HC   C3   HC    179.974
  25   13   26   HC   C3   HC     90.005
  12   14   27   C3   C3   HC     90.001
  12   14   28   C3   C3   HC    179.974
  12   14   29   C3   C3   HC     89.999
  27   14   28   HC   C3   HC     90.000
  27   14   29   HC   C3   HC    179.974
  28   14   29   HC   C3   HC     90.000
  12   15   30   C3   C3   HC     90.001
  12   15   31   C3   C3   HC    179.974
  12   15   32   C3   C3   HC     89.999
  30   15   31   HC   C3   HC     89.995
  30   15   32   HC   C3   HC    179.974
  31   15   32   HC   C3   HC     90.005


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


CHIRAL ATOMS
  14   12   15   32      0.026
  14   12   15   32      0.026