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3-Bromomethyl-piperidine-1-carboxylic acid tert-butyl ester
3-Bromomethyl-piperidine-1-carboxylic acid tert-butyl ester ID: CHH15516
CAS:193629-39-9
Supplier:ChemiK Co.,Ltd.

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SMILES:N1(CC(CCC1)CBr)C(=O)OC(C)(C)C	
FORMULA: C11H20BrNO2
MASS: 278.1860
EXACT MASS: 277.0677409
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5970     0.0000 
   C   3    1.0341     0.5971     0.0000 
   C   4    1.1941     1.0342     0.5971     0.0000 
   C   5    1.0341     1.1941     1.0342     0.5971     0.0000 
   C   6    0.5971     1.0341     1.1941     1.0341     0.5970     0.0000 
   C   7    0.5971     1.0341     1.5797     1.7912     1.5796     1.0342 
   O   8    1.0341     1.1941     1.7911     2.1527     2.0682     1.5796 
   O   9    1.0341     1.5796     2.0682     2.1527     1.7911     1.1941 
   C  10    1.5796     1.0341     0.5970     1.0341     1.5796     1.7911 
  Br  11    2.0681     1.5796     1.0340     1.1940     1.7911     2.1526 
   C  12    1.5796     2.0681     2.6024     2.7359     2.3881     1.7911 
   C  13    1.8626     2.4225     2.8921     2.9085     2.4616     1.8880 
   C  14    2.1526     2.6024     3.1592     3.3242     2.9851     2.3882 
   C  15    1.4947     1.8436     2.4278     2.6878     2.4616     1.8880 

              C   7      O   8      O   9      C  10     Br  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.5970     0.0000 
   O   9    0.5970     1.0340     0.0000 
   C  10    2.0682     2.1526     2.6024     0.0000 
  Br  11    2.6024     2.7359     3.1022     0.5970     0.0000 
   C  12    1.0340     1.1940     0.5970     3.1022     3.6315     0.0000 
   C  13    1.4294     1.7370     0.8444     3.4399     3.9239     0.5971 
   C  14    1.5796     1.5796     1.1941     3.6316     4.1792     0.5971 
   C  15    0.8990     0.7398     0.8443     2.8510     3.4194     0.5970 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.8444     0.0000 
   C  15    1.1941     0.8444     0.0000 



ATOMIC CHARGES
   N   1   -0.2459963003
   C   2    0.0975458864
   C   3    0.0314021067
   C   4    0.0043407838
   C   5    0.0217023853
   C   6    0.0967236910
   C   7    0.4046426193
   O   8   -0.2261970635
   O   9   -0.4417880821
   C  10    0.0692937948
  Br  11   -0.0807242845
   C  12    0.1378299069
   C  13    0.0437415187
   C  14    0.0437415187
   C  15    0.0437415187


BOND ANGLES
   2    1    6   C3  Nam   C3    120.001
   2    1    7   C3  Nam   C2    120.003
   6    1    7   C3  Nam   C2    119.996
   1    2    3  Nam   C3   C3    120.003
   2    3    4   C3   C3   C3    119.996
   2    3   10   C3   C3   C3    120.003
   4    3   10   C3   C3   C3    120.001
   3    4    5   C3   C3   C3    119.996
   4    5    6   C3   C3   C3    120.003
   1    6    5  Nam   C3   C3    120.001
   8    7    9   O2   C2   O3    120.001
   1    7    8  Nam   C2   O2    119.996
   1    7    9  Nam   C2   O3    120.003
   7    9   12   C2   O3   C3    119.998
   3   10   11   C3   C3   Br    119.998
  13   12   15   C3   C3   C3    179.974
  13   12   14   C3   C3   C3     89.992
   9   12   13   O3   C3   C3     90.004
  14   12   15   C3   C3   C3     90.005
   9   12   15   O3   C3   C3     90.000
   9   12   14   O3   C3   C3    179.974


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


CHIRAL ATOMS
   7    9   12   14    179.974