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tert-butyl azetidine-3-carboxylate
tert-butyl azetidine-3-carboxylate
ID: BP-11725
CAS:790600-78-1
Supplier:BroadPharm

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SMILES:C(=O)(C1CNC1)OC(C)(C)C	
FORMULA: C8H15NO2
MASS: 157.2102
EXACT MASS: 157.1102787
INTERATOMIC DISTANCES

              C   1      C   2      O   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6004     0.0000 
   O   3    0.5994     1.0401     0.0000 
   N   4    1.4020     0.8485     1.8886     0.0000 
   O   5    0.5981     1.0350     1.0390     1.6343     0.0000 
   C   6    1.0371     1.5868     0.5993     2.4255     1.1998     0.0000 
   C   7    0.9542     0.6000     1.5254     0.6000     1.0541     1.9869 
   C   8    1.1898     0.6000     1.5238     0.6000     1.6221     2.1102 
   C   9    1.5844     2.0771     1.0370     2.9257     1.7991     0.5993 
   C  10    1.1997     1.8002     1.0389     2.5711     1.0430     0.5981 
   C  11    1.5844     2.1615     1.1986     2.9862     1.5868     0.5993 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    0.8485     0.0000 
   C   9    2.5376     2.5366     0.0000 
   C  10    2.0410     2.3844     1.0360     0.0000 
   C  11    2.5074     2.7023     0.6010     0.5953     0.0000 



ATOMIC CHARGES
   C   1    0.3190796357
   C   2    0.1336452632
   O   3   -0.4556889279
   N   4   -0.2168027686
   O   5   -0.2500193967
   C   6    0.1362527726
   C   7    0.1012409398
   C   8    0.1012409398
   C   9    0.0436838474
   C  10    0.0436838474
   C  11    0.0436838474


BOND ANGLES
   2    1    3   C3   C2   O3    120.194
   2    1    5   C3   C2   O2    119.429
   3    1    5   O3   C2   O2    120.376
   1    2    7   C2   C3   C3    105.286
   1    2    8   C2   C3   C3    164.714
   7    2    8   C3   C3   C3     90.000
   1    3    6   C2   O3   C3    119.818
   7    4    8   C3   N3   C3     90.000
   3    6    9   O3   C3   C3    119.821
   3    6   10   O3   C3   C3    120.367
   3    6   11   O3   C3   C3    179.974
   9    6   10   C3   C3   C3    119.812
   9    6   11   C3   C3   C3     60.191
  10    6   11   C3   C3   C3     59.621
   2    7    4   C3   C3   N3     90.000
   2    8    4   C3   C3   N3     90.000


TORSION ANGLES
   7    2    1    3    179.974
   7    2    1    5      0.026
   8    2    1    3      0.026
   8    2    1    5    179.974
   6    3    1    2    179.974
   6    3    1    5      0.026
   7    4    8    2      0.026
   9    6    3    1    179.974
  10    6    3    1      0.026
  11    6    3    1      0.026
   4    7    2    1    179.974
   4    7    2    8      0.026
   4    8    2    1    179.974
   4    8    2    7      0.026
   2    7    4    8      0.026