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tert-butyl 2-oxopiperidine-1-carboxylate
tert-butyl 2-oxopiperidine-1-carboxylate ID: AN-1026
CAS:85908-96-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(C)(C)C)C(=O)N1CCCCC1=O	7577838
FORMULA: C10H17NO3
MASS: 199.2469
EXACT MASS: 199.1208434
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7321     1.7320     0.0000 
   N   4    1.7321     1.7320     1.7320     0.0000 
   C   5    3.0000     3.0000     3.4641     1.7321     0.0000 
   C   6    3.6056     2.6457     3.6055     2.0000     1.0001     0.0000 
   C   7    2.0000     2.6458     2.6458     1.0001     1.0000     1.7321 
   C   8    3.4641     1.7320     3.0000     1.7320     1.7321     1.0000 
   C   9    1.0000     3.6056     2.0000     2.6458     4.0000     4.5826 
   C  10    2.6458     1.0000     2.0000     1.0000     2.0000     1.7320 
   C  11    1.0001     2.0000     1.0000     1.0000     2.6458     3.0000 
   C  12    2.0000     4.3589     2.6458     3.6056     5.0000     5.5678 
   C  13    1.4142     4.3814     2.9094     3.1197     4.1231     4.8716 
   C  14    1.4142     2.9671     1.2393     2.5036     4.1231     4.5020 
   H  15    2.9561     3.4977     3.7220     2.0296     0.6200     1.5969 
   H  16    3.5889     3.4977     4.0761     2.3451     0.6200     1.0813 
   H  17    4.0024     3.2657     4.1713     2.5069     1.0813     0.6201 
   H  18    4.1713     2.8114     4.0024     2.5069     1.5968     0.6200 
   H  19    1.4332     2.8113     2.4059     1.0813     1.5967     2.3451 
   H  20    2.1944     3.2657     3.1513     1.5969     1.0812     2.0296 
   H  21    4.0761     2.1829     3.5889     2.3451     2.0295     1.0812 
   H  22    3.7220     1.4155     2.9561     2.0295     2.3452     1.5968 
   H  23    2.0939     4.0203     2.2884     3.5086     5.0383     5.5055 
   H  24    2.6200     4.8708     3.1408     4.2101     5.6200     6.1810 
   H  25    2.0939     4.7546     3.0875     3.8024     5.0383     5.6972 
   H  26    1.9038     4.7624     3.1763     3.6355     4.7270     5.4495 
   H  27    1.9038     4.9033     3.4981     3.5257     4.3156     5.1411 
   H  28    1.0698     4.0596     2.7584     2.6489     3.5248     4.3054 
   H  29    1.0698     2.4675     0.8248     1.8848     3.5248     3.8823 
   H  30    1.9038     2.6845     1.0063     2.6112     4.3156     4.5627 
   H  31    1.9038     3.5055     1.7777     3.1229     4.7270     5.1218 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    3.0000     4.3589     0.0000 
   C  10    1.7321     1.0000     3.4641     0.0000 
   C  11    1.7321     2.6457     1.7321     1.7320     0.0000 
   C  12    4.0000     5.2915     1.0000     4.3589     2.6458     0.0000 
   C  13    3.1623     4.8440     1.0000     4.0576     2.3942     1.4142 
   C  14    3.1623     4.0664     1.0000     3.0880     1.5060     1.4142 
   H  15    1.0812     2.3452     3.9399     2.5069     2.8114     4.9303 
   H  16    1.5967     2.0295     4.5875     2.5068     3.2657     5.5866 
   H  17    2.0296     1.5968     4.9969     2.3452     3.4978     5.9933 
   H  18    2.3452     1.0813     5.1332     2.0296     3.4978     6.1074 
   H  19    0.6200     2.5068     2.4267     2.0295     1.4156     3.4240 
   H  20    0.6200     2.5069     3.1671     2.3452     2.1830     4.1528 
   H  21    2.5068     0.6200     4.9779     1.5967     3.2657     5.9114 
   H  22    2.5069     0.6200     4.5429     1.0812     2.8113     5.4243 
   H  23    4.0478     5.1222     1.1766     4.1517     2.5121     0.6200 
   H  24    4.6200     5.8809     1.6200     4.9340     3.2380     0.6200 
   H  25    4.0478     5.5256     1.1766     4.6403     2.9083     0.6200 
   H  26    3.7556     5.3674     1.1766     4.5353     2.8243     1.0698 
   H  27    3.4095     5.2189     1.6200     4.4985     2.9036     1.9038 
   H  28    2.5815     4.3461     1.1766     3.6234     2.0632     1.9038 
   H  29    2.5815     3.4584     1.1766     2.4901     0.8901     1.9038 
   H  30    3.4095     4.0016     1.6200     3.0021     1.6788     1.9038 
   H  31    3.7556     4.6776     1.1766     3.6933     2.1242     1.0698 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   H  15    3.9117     4.2124     0.0000 
   H  16    4.6499     4.7402     0.7971     0.0000 
   H  17    5.1869     5.0034     1.5279     0.7847     0.0000 
   H  18    5.4662     4.9820     2.1653     1.5278     0.7971     0.0000 
   H  19    2.5426     2.7042     1.5278     2.1652     2.6463     2.9532 
   H  20    3.1320     3.5003     0.7846     1.5278     2.1562     2.6464 
   H  21    5.4468     4.6788     2.6463     2.1561     1.5278     0.7847 
   H  22    5.1307     4.1174     2.9533     2.6463     2.1653     1.5279 
   H  23    1.9038     1.0698     5.0447     5.6443     5.9769     6.0097 
   H  24    1.9038     1.9038     5.5460     6.2062     6.6115     6.7151 
   H  25    1.0698     1.9038     4.8923     5.5975     6.0732     6.2652 
   H  26    0.6200     2.0939     4.5291     5.2619     5.7843     6.0359 
   H  27    0.6200     2.6200     4.0211     4.7940     5.3952     5.7508 
   H  28    0.6200     2.0939     3.2954     4.0402     4.5956     4.9086 
   H  29    2.0939     0.6200     3.6472     4.1438     4.3874     4.3630 
   H  30    2.6200     0.6200     4.4862     4.9352     5.1067     4.9877 
   H  31    2.0939     0.6200     4.7911     5.3419     5.6203     5.6013 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.0556     2.9499     0.0000 
   H  22    2.9499     3.0557     0.7971     0.0000 
   H  23    3.5172     4.2881     5.7375     5.1867     0.0000 
   H  24    4.0430     4.7670     6.5001     5.9895     0.8768     0.0000 
   H  25    3.4417     4.1077     6.1433     5.7195     1.2400     0.8768 
   H  26    3.1380     3.7480     5.9779     5.6156     1.6640     1.4142 
   H  27    2.7976     3.2675     5.8054     5.5545     2.4531     2.2910 
   H  28    1.9625     2.5180     4.9366     4.6778     2.2910     2.4531 
   H  29    2.1679     2.9636     4.0735     3.5371     1.6640     2.4531 
   H  30    3.0332     3.8254     4.5940     3.9588     1.4142     2.2910 
   H  31    3.2703     4.0608     5.2876     4.7078     0.5374     1.4142 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.5374     0.0000 
   H  27    1.4142     0.8768     0.0000 
   H  28    1.6640     1.2400     0.8768     0.0000 
   H  29    2.2910     2.3532     2.6924     2.0000     0.0000 
   H  30    2.4531     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  31    1.6640     2.0000     2.6924     2.3532     1.2400     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   O   1   -0.4442581168
   O   2   -0.2750952561
   O   3   -0.2257899590
   N   4   -0.2074809102
   C   5   -0.0361302123
   C   6   -0.0433396523
   C   7    0.0255298246
   C   8    0.0246965992
   C   9    0.1068009499
   C  10    0.2243114238
   C  11    0.4097351915
   C  12   -0.0253131688
   C  13   -0.0253131688
   C  14   -0.0253131688
   H  15    0.0280610916
   H  16    0.0280610916
   H  17    0.0270288739
   H  18    0.0270288739
   H  19    0.0470408687
   H  20    0.0470408687
   H  21    0.0358466808
   H  22    0.0358466808
   H  23    0.0267782882
   H  24    0.0267782882
   H  25    0.0267782882
   H  26    0.0267782882
   H  27    0.0267782882
   H  28    0.0267782882
   H  29    0.0267782882
   H  30    0.0267782882
   H  31    0.0267782882


BOND ANGLES
   9    1   11   C3   O3   C2    119.998
   7    4   10   C3  Nam   C2    120.001
   7    4   11   C3  Nam   C2    119.998
  10    4   11   C2  Nam   C2    120.001
   6    5    7   C3   C3   C3    119.998
   6    5   15   C3   C3   HC    160.005
   6    5   16   C3   C3   HC     79.998
   7    5   15   C3   C3   HC     79.997
   7    5   16   C3   C3   HC    160.004
  15    5   16   HC   C3   HC     80.007
   5    6    8   C3   C3   C3    120.001
   5    6   17   C3   C3   HC     79.996
   5    6   18   C3   C3   HC    159.993
   8    6   17   C3   C3   HC    160.003
   8    6   18   C3   C3   HC     80.006
  17    6   18   HC   C3   HC     79.997
   4    7    5  Nam   C3   C3    119.998
   4    7   19  Nam   C3   HC     79.998
   4    7   20  Nam   C3   HC    160.005
   5    7   19   C3   C3   HC    160.004
   5    7   20   C3   C3   HC     79.997
  19    7   20   HC   C3   HC     80.007
   6    8   10   C3   C3   C2    120.001
   6    8   21   C3   C3   HC     79.995
   6    8   22   C3   C3   HC    160.002
  10    8   21   C2   C3   HC    160.004
  10    8   22   C2   C3   HC     79.997
  21    8   22   HC   C3   HC     80.007
   1    9   12   O3   C3   C3    179.974
   1    9   13   O3   C3   C3     90.000
   1    9   14   O3   C3   C3     90.000
  12    9   13   C3   C3   C3     90.000
  12    9   14   C3   C3   C3     90.000
  13    9   14   C3   C3   C3    179.974
   2   10    4   O2   C2  Nam    119.999
   2   10    8   O2   C2   C3    120.001
   4   10    8  Nam   C2   C3    120.001
   1   11    3   O3   C2   O2    120.001
   1   11    4   O3   C2  Nam    119.998
   3   11    4   O2   C2  Nam    120.001
   9   12   23   C3   C3   HC     90.000
   9   12   24   C3   C3   HC    179.974
   9   12   25   C3   C3   HC     90.000
  23   12   24   HC   C3   HC     90.000
  23   12   25   HC   C3   HC    179.974
  24   12   25   HC   C3   HC     90.000
   9   13   26   C3   C3   HC     90.000
   9   13   27   C3   C3   HC    179.974
   9   13   28   C3   C3   HC     90.000
  26   13   27   HC   C3   HC     90.000
  26   13   28   HC   C3   HC    179.974
  27   13   28   HC   C3   HC     90.000
   9   14   29   C3   C3   HC     90.000
   9   14   30   C3   C3   HC    179.974
   9   14   31   C3   C3   HC     90.000
  29   14   30   HC   C3   HC     90.000
  29   14   31   HC   C3   HC    179.974
  30   14   31   HC   C3   HC     90.000


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