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4-N-Boc-aminocyclohexanone
4-N-Boc-aminocyclohexanone ID: API-25553
CAS:179321-49-4
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)NC1CCC(=O)CC1	ChemMol.com
FORMULA: C11H19NO3
MASS: 213.2735
EXACT MASS: 213.1364935
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.5678     0.0000 
   O   3    1.7321     4.3589     0.0000 
   N   4    1.7320     4.0000     1.7321     0.0000 
   C   5    2.6457     3.0000     2.0000     1.0000     0.0000 
   C   6    3.4641     2.6457     3.0000     1.7320     1.0000     0.0000 
   C   7    3.0000     2.6457     1.7321     1.7320     1.0000     1.7320 
   C   8    4.3589     1.7320     3.6056     2.6457     1.7320     1.0000 
   C   9    4.0000     1.7320     2.6458     2.6457     1.7320     2.0000 
   C  10    4.5826     1.0000     3.4641     3.0000     2.0000     1.7320 
   C  11    1.0001     6.2450     2.0000     2.6458     3.4641     4.3589 
   C  12    1.0000     4.5826     1.0001     1.0000     1.7320     2.6457 
   C  13    2.0000     7.0000     2.6457     3.6056     4.3589     5.2915 
   C  14    1.4142     6.9757     2.9093     3.1196     4.0576     4.8440 
   C  15    1.4143     5.5982     1.2393     2.5036     3.0881     4.0665 
   H  16    2.2146     3.3533     1.3800     0.8743     0.6201     1.6200 
   H  17    3.1021     3.2657     2.9561     1.4155     1.0812     0.6200 
   H  18    3.8917     2.8113     3.5889     2.1829     1.5968     0.6200 
   H  19    3.1671     2.8113     1.6279     2.1829     1.5968     2.3451 
   H  20    2.4267     3.2657     1.1266     1.4156     1.0813     2.0295 
   H  21    4.5430     2.1828     4.0024     2.8114     2.0296     1.0813 
   H  22    4.9779     1.4155     4.1712     3.2657     2.3451     1.5967 
   H  23    4.5875     1.4156     3.1512     3.2657     2.3451     2.5068 
   H  24    3.9400     2.1828     2.4060     2.8114     2.0296     2.5068 
   H  25    1.8396     4.3433     2.2901     0.6200     1.4158     1.8397 
   H  26    1.0698     5.1132     0.8248     1.8848     2.4900     3.4584 
   H  27    1.9039     5.2531     1.0062     2.6113     3.0021     4.0016 
   H  28    1.9038     6.1077     1.7777     3.1229     3.6933     4.6776 
   H  29    1.9038     7.3908     3.1762     3.6354     4.5352     5.3673 
   H  30    1.9038     7.4602     3.4981     3.5257     4.4985     5.2189 
   H  31    1.0697     6.5927     2.7584     2.6488     3.6233     4.3461 
   H  32    2.0939     6.6343     2.2883     3.5086     4.1517     5.1221 
   H  33    2.6200     7.4970     3.1407     4.2100     4.9340     5.8808 
   H  34    2.0939     7.3996     3.0874     3.8024     4.6403     5.5256 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    3.6056     5.1962     4.5826     5.2915     0.0000 
   C  12    2.0000     3.4641     3.0000     3.6055     1.7321     0.0000 
   C  13    4.3589     6.0828     5.2915     6.0828     1.0000     2.6458 
   C  14    4.3813     5.7616     5.3785     5.9940     1.0000     2.3942 
   C  15    2.9672     4.7754     3.8823     4.6981     1.0000     1.5060 
   H  16    0.8743     2.2901     1.8397     2.3716     2.9435     1.2346 
   H  17    2.0294     1.5967     2.5067     2.3451     4.0507     2.4059 
   H  18    2.3451     1.0812     2.5068     2.0295     4.8282     3.1512 
   H  19    0.6200     2.5068     1.0812     2.0295     3.6167     2.1944 
   H  20    0.6200     2.5068     1.5967     2.3451     2.9898     1.4332 
   H  21    2.5068     0.6200     2.3451     1.5967     5.4396     3.7221 
   H  22    2.5067     0.6200     2.0294     1.0812     5.8077     4.0760 
   H  23    1.5967     2.0295     0.6200     1.0813     5.1245     3.5889 
   H  24    1.0813     2.3451     0.6200     1.5967     4.3998     2.9561 
   H  25    2.2900     2.8292     3.1407     3.3533     2.8292     1.4157 
   H  26    2.4675     4.1962     3.4258     4.1829     1.1766     0.8902 
   H  27    2.6845     4.6051     3.5215     4.4046     1.6200     1.6789 
   H  28    3.5055     5.3636     4.3791     5.2361     1.1766     2.1243 
   H  29    4.7624     6.2578     5.7474     6.4244     1.1766     2.8242 
   H  30    4.9033     6.1679     5.9033     6.4691     1.6200     2.9035 
   H  31    4.0596     5.2915     5.0589     5.5993     1.1766     2.0631 
   H  32    4.0203     5.8448     4.9080     5.7523     1.1766     2.5121 
   H  33    4.8708     6.6486     5.7745     6.6018     1.6199     3.2380 
   H  34    4.7546     6.3723     5.7166     6.4560     1.1766     2.9083 

              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    3.7979     3.6233     2.4900     0.0000 
   H  17    5.0192     4.4329     3.8942     1.6309     0.0000 
   H  18    5.7859     5.2298     4.6121     2.2129     0.7971     0.0000 
   H  19    4.2580     4.4804     2.8439     1.3134     2.6462     2.9532 
   H  20    3.7402     3.7865     2.3537     0.5869     2.1561     2.6463 
   H  21    6.3670     5.9151     5.1176     2.6368     1.5279     0.7847 
   H  22    6.6842     6.3814     5.3606     2.8867     2.1652     1.5278 
   H  23    5.7858     5.9506     4.3717     2.4530     3.0556     2.9499 
   H  24    5.0193     5.2641     3.6064     1.9445     2.9498     3.0557 
   H  25    3.8242     3.1085     2.8890     1.4674     1.3414     2.1356 
   H  26    1.9038     2.0938     0.6201     1.9061     3.2745     3.9966 
   H  27    1.9038     2.6200     0.6201     2.3826     3.9241     4.5837 
   H  28    1.0697     2.0938     0.6200     3.0880     4.5139     5.2286 
   H  29    1.0698     0.6200     2.0939     4.0576     4.9861     5.7808 
   H  30    1.9038     0.6201     2.6200     4.1111     4.7609     5.5553 
   H  31    1.9038     0.6201     2.0939     3.2498     3.8998     4.6960 
   H  32    0.6201     1.9038     1.0697     3.5582     4.9179     5.6547 
   H  33    0.6200     1.9037     1.9037     4.3589     5.6252     6.3862 
   H  34    0.6200     1.0697     1.9037     4.1178     5.1930     5.9787 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.0557     2.9499     0.0000 
   H  22    2.9498     3.0556     0.7970     0.0000 
   H  23    1.5278     2.1652     2.6463     2.1561     0.0000 
   H  24    0.7847     1.5279     2.9532     2.6462     0.7970     0.0000 
   H  25    2.7806     2.0285     2.8611     3.4355     3.7574     3.3700 
   H  26    2.4415     1.8475     4.5172     4.7908     3.9550     3.2238 
   H  27    2.4487     2.1063     5.0086     5.1618     3.9601     3.1736 
   H  28    3.3141     2.9044     5.7222     5.9405     4.8321     4.0482 
   H  29    4.7926     4.1513     6.4452     6.8757     6.2966     5.5761 
   H  30    5.0413     4.3232     6.2722     6.7870     6.4875     5.8219 
   H  31    4.2364     3.4945     5.4040     5.9108     5.6516     5.0097 
   H  32    3.8470     3.4126     6.1802     6.4302     5.3672     4.5846 
   H  33    4.7187     4.2573     6.9521     7.2438     6.2413     5.4603 
   H  34    4.7150     4.1353     6.6068     6.9842     6.2380     5.4896 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.2904     0.0000 
   H  27    3.0923     0.8769     0.0000 
   H  28    3.4950     1.2400     0.8769     0.0000 
   H  29    3.6785     2.3532     2.6924     2.0000     0.0000 
   H  30    3.4198     2.6924     3.2401     2.6923     0.8768     0.0000 
   H  31    2.5617     2.0000     2.6924     2.3532     1.2400     0.8769 
   H  32    3.8211     1.6639     1.4142     0.5373     1.6640     2.4531 
   H  33    4.4422     2.4531     2.2910     1.4142     1.4142     2.2910 
   H  34    3.9264     2.2910     2.4531     1.6639     0.5374     1.4142 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    2.2911     0.0000 
   H  33    2.4531     0.8769     0.0000 
   H  34    1.6640     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4446662980
   O   2   -0.2974089526
   O   3   -0.2264590996
   N   4   -0.2782423253
   C   5    0.0270078791
   C   6   -0.0277136178
   C   7   -0.0277136178
   C   8    0.0074933438
   C   9    0.0074933438
   C  10    0.1334910051
   C  11    0.1067837270
   C  12    0.4009864027
   C  13   -0.0253133907
   C  14   -0.0253133907
   C  15   -0.0253133907
   H  16    0.0499347686
   H  17    0.0287057945
   H  18    0.0287057945
   H  19    0.0287057945
   H  20    0.0287057945
   H  21    0.0342108826
   H  22    0.0342108826
   H  23    0.0342108826
   H  24    0.0342108826
   H  25    0.1522823184
   H  26    0.0267782874
   H  27    0.0267782874
   H  28    0.0267782874
   H  29    0.0267782874
   H  30    0.0267782874
   H  31    0.0267782874
   H  32    0.0267782874
   H  33    0.0267782874
   H  34    0.0267782874


BOND ANGLES
  11    1   12   C3   O3   C2    119.998
   5    4   12   C3  Nam   C2    120.001
   5    4   25   C3  Nam   HC    120.002
  12    4   25   C2  Nam   HC    119.998
   4    5    6  Nam   C3   C3    120.001
   4    5    7  Nam   C3   C3    120.001
   4    5   16  Nam   C3   HC     60.003
   6    5    7   C3   C3   C3    119.999
   6    5   16   C3   C3   HC    179.974
   7    5   16   C3   C3   HC     59.998
   5    6    8   C3   C3   C3    120.001
   5    6   17   C3   C3   HC     79.995
   5    6   18   C3   C3   HC    160.002
   8    6   17   C3   C3   HC    160.004
   8    6   18   C3   C3   HC     79.997
  17    6   18   HC   C3   HC     80.007
   5    7    9   C3   C3   C3    120.001
   5    7   19   C3   C3   HC    160.002
   5    7   20   C3   C3   HC     80.004
   9    7   19   C3   C3   HC     79.997
   9    7   20   C3   C3   HC    159.996
  19    7   20   HC   C3   HC     79.999
   6    8   10   C3   C3   C2    120.001
   6    8   21   C3   C3   HC     80.006
   6    8   22   C3   C3   HC    160.004
  10    8   21   C2   C3   HC    159.993
  10    8   22   C2   C3   HC     79.995
  21    8   22   HC   C3   HC     79.998
   7    9   10   C3   C3   C2    120.001
   7    9   23   C3   C3   HC    159.996
   7    9   24   C3   C3   HC     80.006
  10    9   23   C2   C3   HC     80.004
  10    9   24   C2   C3   HC    159.993
  23    9   24   HC   C3   HC     79.990
   2   10    8   O2   C2   C3    120.001
   2   10    9   O2   C2   C3    120.001
   8   10    9   C3   C2   C3    119.999
   1   11   13   O3   C3   C3    179.974
   1   11   14   O3   C3   C3     89.997
   1   11   15   O3   C3   C3     90.003
  13   11   14   C3   C3   C3     90.000
  13   11   15   C3   C3   C3     90.000
  14   11   15   C3   C3   C3    179.974
   1   12    3   O3   C2   O2    119.998
   1   12    4   O3   C2  Nam    120.001
   3   12    4   O2   C2  Nam    120.001
  11   13   32   C3   C3   HC     89.996
  11   13   33   C3   C3   HC    179.974
  11   13   34   C3   C3   HC     89.999
  32   13   33   HC   C3   HC     90.005
  32   13   34   HC   C3   HC    179.974
  33   13   34   HC   C3   HC     90.000
  11   14   29   C3   C3   HC     90.001
  11   14   30   C3   C3   HC    179.974
  11   14   31   C3   C3   HC     90.004
  29   14   30   HC   C3   HC     89.995
  29   14   31   HC   C3   HC    179.974
  30   14   31   HC   C3   HC     90.000
  11   15   26   C3   C3   HC     89.996
  11   15   27   C3   C3   HC    179.974
  11   15   28   C3   C3   HC     89.999
  26   15   27   HC   C3   HC     90.000
  26   15   28   HC   C3   HC    179.974
  27   15   28   HC   C3   HC     90.005


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