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tert-butyl 3-hydroxyazetidine-1-carboxylate
tert-butyl 3-hydroxyazetidine-1-carboxylate
ID: BP-11968
CAS:141699-55-0
Supplier:BroadPharm

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SMILES:N1(C(=O)OC(C)(C)C)CC(C1)O	
FORMULA: C8H15NO3
MASS: 173.2096
EXACT MASS: 173.1051933
INTERATOMIC DISTANCES

              N   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6011     0.0000 
   O   3    1.0417     0.6010     0.0000 
   C   4    0.5974     1.1579     1.4377     0.0000 
   C   5    0.5974     1.0375     1.5869     0.8448     0.0000 
   C   6    0.8448     1.4338     1.8709     0.5974     0.5974     0.0000 
   O   7    1.0399     0.6000     1.0398     1.6373     1.1985     1.7423 
   C   8    1.5910     1.0416     0.6010     2.0337     2.0791     2.4345 
   O   9    1.4442     2.0307     2.4655     1.1055     1.1059     0.5994 
   C  10    2.0792     1.5869     1.0375     2.4346     2.6131     2.9039 
   C  11    1.8032     1.2021     1.0398     2.3400     2.1639     2.6281 
   C  12    2.1640     1.5869     1.1985     2.6282     2.6131     3.0087 

              O   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.2021     0.0000 
   O   9    2.2997     3.0334     0.0000 
   C  10    1.7995     0.5975     3.4947     0.0000 
   C  11    1.0416     0.6000     3.2197     1.0378     0.0000 
   C  12    1.5869     0.5975     3.6081     0.6000     0.5975     0.0000 




ATOMIC CHARGES
   N   1   -0.2406936635
   C   2    0.4047916038
   O   3   -0.4417867572
   C   4    0.1313610238
   C   5    0.1313610238
   C   6    0.1915651942
   O   7   -0.2261949401
   C   8    0.1378299147
   O   9   -0.2194579556
   C  10    0.0437415187
   C  11    0.0437415187
   C  12    0.0437415187


BOND ANGLES
   2    1    4   C2  Nam   C3    150.083
   2    1    5   C2  Nam   C3    119.917
   4    1    5   C3  Nam   C3     90.000
   1    2    3  Nam   C2   O3    120.118
   1    2    7  Nam   C2   O2    119.939
   3    2    7   O3   C2   O2    119.944
   2    3    8   C2   O3   C3    120.113
   1    4    6  Nam   C3   C3     90.000
   1    5    6  Nam   C3   C3     90.000
   5    6    9   C3   C3   O3    135.053
   4    6    5   C3   C3   C3     90.000
   4    6    9   C3   C3   O3    134.947
   3    8   10   O3   C3   C3    119.917
   3    8   11   O3   C3   C3    119.944
   3    8   12   O3   C3   C3    179.804
  10    8   11   C3   C3   C3    120.140
  10    8   12   C3   C3   C3     60.280
  11    8   12   C3   C3   C3     59.860


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