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tert-butyl 4-(iodomethyl)piperidine-1-carboxylate
tert-butyl 4-(iodomethyl)piperidine-1-carboxylate
ID: BP-11971
CAS:145508-94-7
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC(CC1)CI)OC(C)(C)C	
FORMULA: C11H20INO2
MASS: 325.1865
EXACT MASS: 325.0538769
INTERATOMIC DISTANCES

              C   1      N   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5959     0.0000 
   O   3    0.5975     1.0342     0.0000 
   O   4    0.5974     1.0342     1.0333     0.0000 
   C   5    1.0363     0.6011     1.1959     1.5832     0.0000 
   C   6    1.0363     0.6010     1.5832     1.1959     1.0417     0.0000 
   C   7    1.0378     1.5826     0.6000     1.1949     1.7959     2.0740 
   C   8    1.5840     1.0398     2.0740     1.7959     1.2021     0.6000 
   C   9    1.5840     1.0399     1.7959     2.0740     0.6000     1.2021 
   I  10    2.7457     2.1636     3.1705     2.9959     2.0797     1.8000 
   C  11    1.7959     1.2000     2.1587     2.1586     1.0399     1.0398 
   C  12    2.3959     1.8000     2.7450     2.7450     1.5879     1.5878 
   C  13    1.5863     2.0740     1.0398     1.7959     2.1586     2.6117 
   C  14    1.2000     1.7959     1.0378     1.0377     2.1597     2.1596 
   C  15    1.5865     2.1587     1.2000     1.5836     2.3959     2.6109 

              C   7      C   8      C   9      I  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6109     0.0000 
   C   9    2.3959     1.0417     0.0000 
   I  10    3.7426     1.2000     1.5891     0.0000 
   C  11    2.7450     0.6010     0.6011     1.0398     0.0000 
   C  12    3.3362     1.0398     1.0399     0.6010     0.6000     0.0000 
   C  13    0.6010     3.1139     2.7450     4.1960     3.1705     3.7426 
   C  14    0.5975     2.7457     2.7458     3.9306     2.9959     3.5959 
   C  15    0.6000     3.1705     2.9959     4.3223     3.3362     3.9300 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.0375     0.0000 
   C  15    0.6010     0.5975     0.0000 



ATOMIC CHARGES
   C   1    0.4046423086
   N   2   -0.2460232982
   O   3   -0.4417880830
   O   4   -0.2261970649
   C   5    0.0967483203
   C   6    0.0967483203
   C   7    0.1378299069
   C   8    0.0224747616
   C   9    0.0224747616
   I  10   -0.0745107552
   C  11    0.0138503682
   C  12    0.0625258978
   C  13    0.0437415187
   C  14    0.0437415187
   C  15    0.0437415187


BOND ANGLES
   2    1    3  Nam   C2   O3    120.140
   2    1    4  Nam   C2   O2    120.145
   3    1    4   O3   C2   O2    119.716
   1    2    5   C2  Nam   C3    119.939
   1    2    6   C2  Nam   C3    119.944
   5    2    6   C3  Nam   C3    120.118
   1    3    7   C2   O3   C3    120.140
   2    5    9  Nam   C3   C3    119.939
   2    6    8  Nam   C3   C3    119.944
   3    7   13   O3   C3   C3    119.944
   3    7   14   O3   C3   C3    120.140
   3    7   15   O3   C3   C3    179.974
  13    7   14   C3   C3   C3    119.917
  13    7   15   C3   C3   C3     60.056
  14    7   15   C3   C3   C3     59.860
   6    8   11   C3   C3   C3    119.944
   5    9   11   C3   C3   C3    119.939
   9   11   12   C3   C3   C3    119.939
   8   11    9   C3   C3   C3    120.118
   8   11   12   C3   C3   C3    119.944
  10   12   11    I   C3   C3    119.944


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
   6    2    1    3    179.974
   6    2    1    4      0.026
   7    3    1    2    179.974
   7    3    1    4      0.026
   9    5    2    1    179.974
   9    5    2    6      0.026
   8    6    2    1    179.974
   8    6    2    5      0.026
  13    7    3    1    179.974
  14    7    3    1      0.026
  15    7    3    1    180.000
  11    8    6    2      0.026
  11    9    5    2      0.026
  12   11    9    5    179.974
   8   11    9    5      0.026
  10   12   11    9    179.974
  10   12   11    8      0.026
   6    8   11    9      0.026
   6    8   11   12    179.974