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tert-butyl 4-(bromomethylene)piperidine-1-carboxylate
tert-butyl 4-(bromomethylene)piperidine-1-carboxylate
ID: BP-11979
CAS:1020329-80-9
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC(=CBr)CC1)OC(C)(C)C	
FORMULA: C11H18BrNO2
MASS: 276.1701
EXACT MASS: 275.0520908
INTERATOMIC DISTANCES

              C   1      N   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6003     0.0000 
   O   3    0.6010     1.0389     0.0000 
   O   4    0.5953     1.0370     1.0360     0.0000 
   C   5    1.7861     1.2000     2.2202     2.0677     0.0000 
   C   6    0.9509     0.6010     1.5234     1.0549     1.0398     0.0000 
   C   7    1.1084     0.5975     1.3278     1.6218     1.0378     1.0375 
   C   8    1.0401     1.5873     0.5994     1.1991     2.7856     1.9869 
   C   9    2.3803     1.7959     2.8127     2.6334     0.5959     1.5840 
   C  10    1.6258     1.0378     1.9204     2.0567     0.5975     1.1985 
   C  11    1.5229     1.0398     2.0605     1.6471     0.6010     0.6000 
  Br  12    2.6995     2.1596     3.1985     2.8372     1.0363     1.7959 
   C  13    1.5896     2.0790     1.0401     1.8002     3.2530     2.5393 
   C  14    1.1987     1.7991     1.0372     1.0390     2.9743     2.0382 
   C  15    0.6034     1.2038     0.6005     0.6011     2.3831     1.4773 

              C   7      C   8      C   9      C  10      C  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9262     0.0000 
   C   9    1.5826     3.3811     0.0000 
   C  10    0.6000     2.5160     1.0342     0.0000 
   C  11    1.1985     2.5628     1.0363     1.0375     0.0000 
  Br  12    2.0740     3.7333     0.6010     1.5832     1.1959     0.0000 
   C  13    2.3084     0.6010     3.8420     2.9084     3.0949     4.2384 
   C  14    2.2624     0.5994     3.5641     2.8149     2.6381     3.8338 
   C  15    1.6812     0.5981     2.9749     2.2229     2.0730     3.2651 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.0401     0.0000 
   C  15    1.1991     0.5953     0.0000 



ATOMIC CHARGES
   C   1    0.4046611244
   N   2   -0.2453545512
   O   3   -0.4417879155
   O   4   -0.2261967965
   C   5   -0.0341235647
   C   6    0.1010820686
   C   7    0.1010820686
   C   8    0.1378299079
   C   9    0.0323726199
   C  10    0.0441841776
   C  11    0.0441841776
  Br  12   -0.0491578728
   C  13    0.0437415187
   C  14    0.0437415187
   C  15    0.0437415187


BOND ANGLES
   2    1    3  Nam   C2   O3    119.711
   2    1    4  Nam   C2   O2    120.301
   3    1    4   O3   C2   O2    119.988
   1    2    6   C2  Nam   C3    104.655
   1    2    7   C2  Nam   C3    135.428
   6    2    7   C3  Nam   C3    119.917
   1    3    8   C2   O3   C3    120.092
   9    5   11   C2   C2   C3    119.944
  10    5   11   C3   C2   C3    119.917
   9    5   10   C2   C2   C3    120.140
   2    6   11  Nam   C3   C3    119.944
   2    7   10  Nam   C3   C3    120.140
   3    8   13   O3   C3   C3    120.092
   3    8   14   O3   C3   C3    119.816
   3    8   15   O3   C3   C3     60.193
  13    8   14   C3   C3   C3    120.092
  13    8   15   C3   C3   C3    179.715
  14    8   15   C3   C3   C3     59.624
   5    9   12   C2   C2   Br    119.944
   5   10    7   C2   C3   C3    120.140
   5   11    6   C2   C3   C3    119.944


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