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tert-butyl 3-(3-hydroxycinnamyl)azetidine-1-carboxylate
tert-butyl 3-(3-hydroxycinnamyl)azetidine-1-carboxylate
ID: BP-11881
Supplier:BroadPharm

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SMILES:N1(C(=O)OC(C)(C)C)CC(C1)C/C=C/c1cc(O)ccc1	
FORMULA: C17H23NO3
MASS: 289.3694
EXACT MASS: 289.1677936
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    0.5993     1.1084     1.3286     0.0000 
   C   5    0.5993     1.1096     1.6281     0.8476     0.0000 
   C   6    0.8476     1.4487     1.8252     0.5993     0.5994     0.0000 
   O   7    1.0363     0.5959     1.0363     1.6221     1.3267     1.8215 
   C   8    1.8252     2.4077     2.8486     1.6282     1.3288     1.0417 
   C   9    1.5870     1.0375     0.5975     1.9250     2.1425     2.4036 
   C  10    2.4036     2.9935     3.4112     2.1425     1.9250     1.5869 
   C  11    2.8444     3.4113     3.8776     2.6629     2.3073     2.0792 
   C  12    3.4112     3.9882     4.4347     3.1825     2.8911     2.6173 
   C  13    3.8734     4.4306     4.9101     3.6991     3.3218     3.1167 
   C  14    1.4486     2.0497     2.4076     1.1096     1.1084     0.6010 
   O  15    4.4305     4.9979     5.4608     4.2192     3.8923     3.6499 
   C  16    3.3670     3.8582     4.4007     3.3494     2.7728     2.7514 
   C  17    2.0792     1.5869     1.0375     2.3072     2.6628     2.8444 
   C  18    1.7976     1.1965     1.0342     2.2602     2.2625     2.6451 
   C  19    2.1640     1.5869     1.1985     2.5255     2.6954     2.9935 
   C  20    2.8179     3.3357     3.8582     2.7633     2.2335     2.1640 
   C  21    3.8540     4.3727     4.8948     3.7720     3.2710     3.1739 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.6488     0.0000 
   C   9    1.1965     3.4113     0.0000 
   C  10    3.2461     0.5974     3.9841     0.0000 
   C  11    3.5856     1.0375     4.4306     0.6011     0.0000 
   C  12    4.1812     1.5869     4.9979     1.0417     0.6010     0.0000 
   C  13    4.5661     2.0750     5.4568     1.5870     1.0375     0.5975 
   C  14    2.4037     0.6011     2.9935     1.0375     1.5870     2.0792 
   O  15    5.1533     2.6131     6.0171     2.0792     1.5869     1.0375 
   C  16    3.8771     1.7995     4.8948     1.5891     1.0398     1.2000 
   C  17    1.7975     3.8776     0.6010     4.4305     4.9101     5.4608 
   C  18    1.0375     3.5856     0.5959     4.1773     4.5661     5.1533 
   C  19    1.5861     3.9882     0.6010     4.5672     4.9979     5.5723 
   C  20    3.4105     1.1985     4.3727     1.0399     0.6000     1.0398 
   C  21    4.4300     2.1600     5.4098     1.7996     1.1985     1.0378 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6132     0.0000 
   O  15    0.6010     3.1167     0.0000 
   C  16    1.0378     2.4006     1.5863     0.0000 
   C  17    5.9444     3.4112     6.4906     5.4333     0.0000 
   C  18    5.5674     3.2461     6.1468     4.9098     1.0363     0.0000 
   C  19    6.0171     3.5870     6.5847     5.4139     0.6000     0.5990 
   C  20    1.1985     1.7996     1.7995     0.6010     4.8948     4.4300 
   C  21    0.6000     2.7475     1.0398     0.5975     5.9318     5.4562 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    4.9101     0.0000 
   C  21    5.9444     1.0375     0.0000 



ATOMIC CHARGES
   N   1   -0.2458881728
   C   2    0.4046438537
   O   3   -0.4417880785
   C   4    0.0987132364
   C   5    0.0987132364
   C   6    0.0442494314
   O   7   -0.2261970579
   C   8   -0.0260219841
   C   9    0.1378299069
   C  10   -0.0044735553
   C  11    0.0028588222
   C  12    0.0420167763
   C  13    0.1957451053
   C  14    0.0294401472
   O  15   -0.2865702212
   C  16    0.0032813830
   C  17    0.0437415187
   C  18    0.0437415187
   C  19    0.0437415187
   C  20    0.0001945567
   C  21    0.0420280583


BOND ANGLES
   2    1    4   C2  Nam   C3    134.840
   2    1    5   C2  Nam   C3    135.151
   4    1    5   C3  Nam   C3     90.009
   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    9   C2   O3   C3    119.917
   1    4    6  Nam   C3   C3     90.002
   1    5    6  Nam   C3   C3     89.998
   5    6   14   C3   C3   C3    134.852
   4    6    5   C3   C3   C3     89.991
   4    6   14   C3   C3   C3    135.158
  10    8   14   C2   C2   C3    119.917
   3    9   17   O3   C3   C3    119.917
   3    9   18   O3   C3   C3    120.140
   3    9   19   O3   C3   C3    179.804
  17    9   18   C3   C3   C3    119.944
  17    9   19   C3   C3   C3     59.887
  18    9   19   C3   C3   C3     60.056
   8   10   11   C2   C2  Car    119.917
  10   11   12   C2  Car  Car    120.118
  10   11   20   C2  Car  Car    119.939
  12   11   20  Car  Car  Car    119.944
  11   12   13  Car  Car  Car    119.917
  12   13   15  Car  Car   O3    119.917
  12   13   21  Car  Car  Car    120.140
  15   13   21   O3  Car  Car    119.944
   6   14    8   C3   C3   C2    120.118
  20   16   21  Car  Car  Car    119.917
  11   20   16  Car  Car  Car    119.944
  13   21   16  Car  Car  Car    120.140


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
   9    3    2    1    179.974
   9    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
  14    6    5    1    179.974
   4    6    5    1      0.026
  10    8   14    6    179.974
  17    9    3    2    179.974
  18    9    3    2      0.026
  19    9    3    2    179.974
  11   10    8   14    179.974
  12   11   10    8    179.974
  20   11   10    8      0.026
  13   12   11   10    179.974
  13   12   11   20      0.026
  15   13   12   11    179.974
  21   13   12   11      0.026
   8   14    6    5      0.026
   8   14    6    4    179.974
  21   16   20   11      0.026
  16   20   11   10    179.974
  16   20   11   12      0.026
  13   21   16   20      0.026
   1    4    6    5      0.026
   1    4    6   14    179.974
  12   13   21   16      0.026
  15   13   21   16    179.974