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tert-butyl 3-(3-(bromomethylene)cyclobutyl)azetidine-1-carboxylate
tert-butyl 3-(3-(bromomethylene)cyclobutyl)azetidine-1-carboxylate
ID: BP-11804
Supplier:BroadPharm

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SMILES:N1(C(=O)OC(C)(C)C)CC(C1)C1C/C(=C/Br)/C1	
FORMULA: C13H20BrNO2
MASS: 302.2074
EXACT MASS: 301.0677409
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6010     0.0000 
   C   3    0.8485     1.4374     0.0000 
   C   4    0.6000     1.1603     0.6000     0.0000 
   C   5    0.6000     1.0398     0.6000     0.8485     0.0000 
   C   6    1.4374     2.0334     0.6010     1.0398     1.1603     0.0000 
   C   7    2.2790     2.8777     1.4487     1.8245     1.9909     0.8476 
   O   8    1.0375     0.5975     1.7440     1.6375     1.1985     2.3384 
   C   9    1.9529     2.5279     1.1084     1.6259     1.5487     0.5994 
   C  10    1.8548     2.4530     1.1091     1.3267     1.7059     0.6004 
   O  11    1.0398     0.6000     1.8725     1.4374     1.5878     2.4362 
   C  12    2.8710     3.4678     2.0329     2.4223     2.5510     1.4343 
   C  13    1.1964     1.0341     1.6375     1.7425     1.0375     2.1796 
  Br  14    3.2716     3.8726     2.4665     2.7629     3.0255     1.8701 
   C  15    1.5861     1.1964     2.1796     2.1785     1.5877     2.7464 
   C  16    1.0362     1.1958     1.1592     1.4348     0.5989     1.6416 
   C  17    1.7974     1.5831     2.1785     2.3368     1.5861     2.6791 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.1808     0.0000 
   C   9    0.5994     2.7451     0.0000 
   C  10    0.6033     2.8362     0.8512     0.0000 
   O  11    3.2544     1.0378     2.9809     2.7617     0.0000 
   C  12    0.5981     3.7481     1.0390     1.1592     3.8523     0.0000 
   C  13    2.9822     0.5958     2.4755     2.7414     1.5825     3.5104 
  Br  14    1.0389     4.2084     1.5873     1.4367     4.1984     0.5993 
   C  15    3.5643     0.5989     3.0705     3.2887     1.5831     4.1023 
   C  16    2.4135     1.0341     1.8882     2.2261     1.7958     2.9262 
   C  17    3.4394     1.0362     2.8927     3.2619     2.0740     3.9305 

              C  13     Br  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
  Br  14    4.0211     0.0000 
   C  15    0.6010     4.6028     0.0000 
   C  16    0.5975     3.4500     1.1985     0.0000 
   C  17    0.6010     4.4711     0.6000     1.0375     0.0000 



ATOMIC CHARGES
   N   1   -0.2459094725
   C   2    0.4046436126
   C   3    0.0405432180
   C   4    0.0983964558
   C   5    0.0983964558
   C   6    0.0113885701
   C   7   -0.0375369178
   O   8   -0.4417880792
   C   9    0.0229526585
   C  10    0.0229526585
   O  11   -0.2261970590
   C  12    0.0322627182
   C  13    0.1378299069
  Br  14   -0.0491592820
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.0437415187


BOND ANGLES
   2    1    4   C2  Nam   C3    150.056
   2    1    5   C2  Nam   C3    119.944
   4    1    5   C3  Nam   C3     90.000
   1    2    8  Nam   C2   O3    119.917
   1    2   11  Nam   C2   O2    119.944
   8    2   11   O3   C2   O2    120.140
   4    3    6   C3   C3   C3    119.944
   4    3    5   C3   C3   C3     90.000
   5    3    6   C3   C3   C3    150.056
   1    4    3  Nam   C3   C3     90.000
   1    5    3  Nam   C3   C3     90.000
   3    6    9   C3   C3   C3    134.852
   3    6   10   C3   C3   C3    134.770
   9    6   10   C3   C3   C3     90.378
  10    7   12   C3   C2   C2    149.523
   9    7   10   C3   C2   C3     90.100
   9    7   12   C3   C2   C2    120.376
   2    8   13   C2   O3   C3    120.140
   6    9    7   C3   C3   C2     90.000
   6   10    7   C3   C3   C2     89.522
   7   12   14   C2   C2   Br    120.383
   8   13   15   O3   C3   C3     60.056
   8   13   16   O3   C3   C3    120.140
   8   13   17   O3   C3   C3    119.944
  15   13   16   C3   C3   C3    179.804
  15   13   17   C3   C3   C3     59.887
  16   13   17   C3   C3   C3    119.917


TORSION ANGLES
   8    2    1    4    179.974
   8    2    1    5      0.026
  11    2    1    4      0.026
  11    2    1    5    179.974
   6    3    4    1    179.974
   5    3    4    1      0.026
   3    4    1    2    179.974
   3    4    1    5      0.026
   3    5    1    2    179.974
   3    5    1    4      0.026
   9    6    3    4    179.974
   9    6    3    5      0.026
  10    6    3    4      0.026
  10    6    3    5    179.974
  12    7   10    6    179.974
   9    7   10    6      0.026
  13    8    2    1      0.026
  13    8    2   11    179.974
   7    9    6    3    179.974
   7    9    6   10      0.026
   7   10    6    3    179.974
   7   10    6    9      0.026
  14   12    7   10      0.026
  14   12    7    9    179.974
  15   13    8    2    179.974
  16   13    8    2      0.026
  17   13    8    2    179.974
   1    5    3    4      0.026
   1    5    3    6    179.974
   6    9    7   10      0.026
   6    9    7   12    179.974


CHIRAL ATOMS
   6    9    7   12    179.974