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4-Cyano-4-methyl-piperidine-1-carboxylic acid tert-butyl ester
4-Cyano-4-methyl-piperidine-1-carboxylic acid tert-butyl ester
ID: Cs00342
CAS:530115-96-9
Supplier:Clousem

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SMILES:C1CN(CCC1(C)C#N)C(=O)OC(C)(C)C	
FORMULA: C12H20N2O2
MASS: 224.2994
EXACT MASS: 224.1524779
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   N   3    2.6405     1.5274     0.0000 
   C   4    3.0460     2.6379     1.5186     0.0000 
   C   5    2.6379     3.0459     2.6353     1.5229     0.0000 
   C   6    1.5230     2.6380     3.0461     2.6379     1.5230     0.0000 
   C   7    4.0230     2.6310     1.5177     2.6357     4.0260     4.5638 
   C   8    2.9945     4.1409     4.3191     3.4641     1.9545     1.5177 
   C   9    1.9545     3.4642     4.3214     4.1409     2.9945     1.5177 
   N  10    3.1508     4.6529     5.7164     5.6518     4.4968     3.0353 
   O  11    4.5505     3.0275     2.6250     4.0163     5.2604     5.4736 
   C  12    6.0471     4.5240     3.9923     5.2424     6.6017     6.9372 
   C  13    6.9483     5.4628     5.2646     6.6312     7.8998     8.0350 
   C  14    7.4976     5.9778     5.2757     6.3557     7.8021     8.2937 
   C  15    5.9972     4.5344     3.5367     4.4568     5.9386     6.5818 
   O  16    5.2728     4.0245     2.6323     3.0486     4.5715     5.4913 

              C   7      C   8      C   9      N  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.8096     0.0000 
   C   9    5.8081     1.9511     0.0000 
   N  10    7.1587     3.1492     1.5177     0.0000 
   O  11    1.5134     6.8695     6.4838     7.6632     0.0000 
   C  12    2.6068     8.2978     7.9791     9.1549     1.4966     0.0000 
   C  13    4.0273     9.4713     8.9025     9.9274     2.6397     1.5513 
   C  14    3.7861     9.5909     9.4095    10.6255     2.9668     1.5056 
   C  15    2.0214     7.7888     7.8219     9.1461     1.9285     1.4799 
   O  16    1.5219     6.5042     6.8856     8.3231     2.6287     3.0228 

              C  13      C  14      C  15      O  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.9163     0.0000 
   C  15    2.9816     1.9512     0.0000 
   O  16    4.5741     3.6457     1.7144     0.0000 



ATOMIC CHARGES
   C   1    0.0357621967
   C   2    0.0977654408
   N   3   -0.2459578341
   C   4    0.0977654408
   C   5    0.0357621967
   C   6    0.0826732715
   C   7    0.4046430351
   C   8    0.0152521391
   C   9    0.0711898691
   N  10   -0.1959250760
   O  11   -0.4417880809
   C  12    0.1378299069
   C  13    0.0437415187
   C  14    0.0437415187
   C  15    0.0437415187
   O  16   -0.2261970617


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3  Nam    119.906
   2    3    4   C3  Nam   C3    119.995
   2    3    7   C3  Nam   C2    119.537
   4    3    7   C3  Nam   C2    120.467
   3    4    5  Nam   C3   C3    120.099
   4    5    6   C3   C3   C3    120.004
   1    6    5   C3   C3   C3    119.995
   5    6    8   C3   C3   C3     80.001
   5    6    9   C3   C3   C1    160.004
   1    6    8   C3   C3   C3    160.005
   1    6    9   C3   C3   C1     80.001
   8    6    9   C3   C3   C1     80.003
   3    7   11  Nam   C2   O3    119.999
   3    7   16  Nam   C2   O2    119.998
  11    7   16   O3   C2   O2    120.003
   6    9   10   C3   C1   N1    179.974
   7   11   12   C2   O3   C3    119.999
  11   12   13   O3   C3   C3    119.998
  11   12   14   O3   C3   C3    162.379
  11   12   15   O3   C3   C3     80.765
  13   12   14   C3   C3   C3     77.624
  13   12   15   C3   C3   C3    159.237
  14   12   15   C3   C3   C3     81.614


TORSION ANGLES
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3    7    179.974
   2    3    4    5      0.026
   7    3    4    5    179.974
   3    4    5    6      0.026
   4    5    6    1      0.026
   4    5    6    8    179.974
   4    5    6    9    179.974
   5    6    1    2      0.026
   8    6    1    2    179.974
   9    6    1    2    179.974
   2    3    7   11      0.026
   2    3    7   16    179.974
   4    3    7   11    179.974
   4    3    7   16      0.026
   5    6    9   10    179.974
   1    6    9   10      0.026
   8    6    9   10    179.974
   3    7   11   12    179.974
  16    7   11   12      0.026
   7   11   12   13    179.974
   7   11   12   14      0.026
   7   11   12   15      0.026