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ethyl azetidine-2-carboxylate hydrochloride
ethyl azetidine-2-carboxylate hydrochloride ID: AN-31131
CAS:162698-21-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O(C(=O)C1NCC1)CC	52988123
FORMULA: C6H12ClNO2
MASS: 165.6180
EXACT MASS: 165.0556563
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.2794     0.0000 
   O   3    2.2602     1.7320     0.0000 
   N   4    4.4315     2.7103     2.2128     0.0000 
   C   5    3.9766     1.7320     1.7320     1.0000     0.0000 
   C   6    4.9242     2.2128     2.7103     1.4142     1.0000     0.0000 
   C   7    5.2984     3.0401     3.0401     1.0000     1.4142     1.0000 
   C   8    3.0917     1.0000     1.0000     1.8478     1.0000     1.8478 
   C   9    2.7386     1.0000     1.9999     3.5721     2.6457     3.2110 
   C  10    3.4198     1.7320     2.9999     4.4375     3.4640     3.8461 
   H  11    3.5510     1.9144     1.2963     0.9538     0.6200     1.5906 
   H  12    5.5210     2.6602     3.3234     1.9038     1.6200     0.6200 
   H  13    4.7834     1.7906     2.6785     1.9038     1.1766     0.6200 
   H  14    5.6079     3.5974     3.3798     1.1766     1.9038     1.6200 
   H  15    5.8572     3.3798     3.5974     1.6200     1.9038     1.1766 
   H  16    4.3450     3.1115     2.2548     0.6201     1.5038     2.0343 
   H  17    2.3478     1.5967     2.1942     4.0267     3.1512     3.7900 
   H  18    2.2537     1.0812     1.4331     3.2454     2.4059     3.1321 
   H  19    3.8520     1.5201     3.0634     4.1962     3.1995     3.4398 
   H  20    3.9117     2.2901     3.6199     4.9994     4.0130     4.3100 
   H  21    3.0532     2.1114     3.0634     4.7481     3.8121     4.3038 
   H  22    1.0000     4.2769     3.1933     5.2984     4.9242     5.8892 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4142     0.0000 
   C   9    4.0088     1.7320     0.0000 
   C  10    4.7418     2.6457     1.0000     0.0000 
   H  11    1.7480     0.9539     2.6815     3.5979     0.0000 
   H  12    1.1766     2.4322     3.6562     4.1868     2.2056     0.0000 
   H  13    1.6200     1.7093     2.7828     3.3209     1.7913     0.8768 
   H  14    0.6200     2.8861     4.5438     5.3158     2.0942     1.7346 
   H  15    0.6200     2.8861     4.3735     5.0221     2.3217     1.0000 
   H  16    1.5038     2.1624     3.8853     4.8064     1.2087     2.5112 
   H  17    4.5441     2.1828     0.6200     1.0812     3.0985     4.2566 
   H  18    3.8151     1.4155     0.6200     1.5967     2.3087     3.6481 
   H  19    4.3822     2.5121     1.1766     0.6200     3.4339     3.7183 
   H  20    5.2408     3.2379     1.6200     0.6200     4.1854     4.5949 
   H  21    5.1513     2.9083     1.1766     0.6199     3.8558     4.6906 
   H  22    6.2054     4.0718     3.6910     4.2821     4.4608     6.4928 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2400     0.0000 
   H  15    1.7346     0.8768     0.0000 
   H  16    2.5113     1.4498     2.1046     0.0000 
   H  17    3.3871     5.0546     4.9399     4.2763     0.0000 
   H  18    2.8059     4.3012     4.2488     3.4801     0.7971     0.0000 
   H  19    2.8751     4.9777     4.6040     4.6262     1.5201     1.7880 
   H  20    3.7509     5.8294     5.4775     5.3916     1.6310     2.2128 
   H  21    3.8156     5.7016     5.4785     5.0567     0.8924     1.6344 
   H  22    5.7720     6.4717     6.7809     5.1417     3.2422     3.2391 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    4.7620     4.7184     3.8426     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.4638283112
   O   3   -0.2490772866
   N   4   -0.3040114163
   C   5    0.1070257339
   C   6   -0.0145600641
   C   7   -0.0014429177
   C   8    0.3243372617
   C   9    0.0896999149
   C  10   -0.0305877354
   H  11    0.0576468400
   H  12    0.0297856533
   H  13    0.0297856533
   H  14    0.0424796292
   H  15    0.0424796292
   H  16    0.1226940833
   H  17    0.0694462228
   H  18    0.0694462228
   H  19    0.0262269623
   H  20    0.0262269623
   H  21    0.0262269623
   H  22    0.1453996612


BOND ANGLES
   8    2    9   C2   O3   C3    120.001
   5    4    7   C3   N3   C3     90.000
   5    4   16   C3   N3   HC    135.007
   7    4   16   C3   N3   HC    134.993
   4    5    6   N3   C3   C3     90.000
   4    5    8   N3   C3   C2    135.000
   4    5   11   N3   C3   HC     67.497
   6    5    8   C3   C3   C2    135.000
   6    5   11   C3   C3   HC    157.497
   8    5   11   C2   C3   HC     67.503
   5    6    7   C3   C3   C3     90.000
   5    6   12   C3   C3   HC    179.974
   5    6   13   C3   C3   HC     90.000
   7    6   12   C3   C3   HC     90.000
   7    6   13   C3   C3   HC    179.974
  12    6   13   HC   C3   HC     90.000
   4    7    6   N3   C3   C3     90.000
   4    7   14   N3   C3   HC     90.000
   4    7   15   N3   C3   HC    179.974
   6    7   14   C3   C3   HC    179.974
   6    7   15   C3   C3   HC     90.000
  14    7   15   HC   C3   HC     90.000
   2    8    3   O3   C2   O2    119.999
   2    8    5   O3   C2   C3    120.001
   3    8    5   O2   C2   C3    120.001
   2    9   10   O3   C3   C3    120.001
   2    9   17   O3   C3   HC    159.998
   2    9   18   O3   C3   HC     79.997
  10    9   17   C3   C3   HC     80.001
  10    9   18   C3   C3   HC    160.002
  17    9   18   HC   C3   HC     80.001
   9   10   19   C3   C3   HC     90.006
   9   10   20   C3   C3   HC    179.974
   9   10   21   C3   C3   HC     90.005
  19   10   20   HC   C3   HC     89.991
  19   10   21   HC   C3   HC    179.974
  20   10   21   HC   C3   HC     89.998


TORSION ANGLES
   9    2    8    3      0.026
   9    2    8    5    179.974
   8    2    9   10    179.974
   8    2    9   17      0.026
   8    2    9   18      0.026
   7    4    5    6      0.026
   7    4    5    8    179.974
   7    4    5   11    179.974
  16    4    5    6    179.974
  16    4    5    8      0.026
  16    4    5   11      0.026
   5    4    7    6      0.026
   5    4    7   14    179.974
   5    4    7   15    180.000
  16    4    7    6    179.974
  16    4    7   14      0.026
  16    4    7   15    180.000
   4    5    6    7      0.026
   4    5    6   12    180.000
   4    5    6   13    179.974
   8    5    6    7    179.974
   8    5    6   12    180.000
   8    5    6   13      0.026
  11    5    6    7      0.026
  11    5    6   12    180.000
  11    5    6   13    179.974
   4    5    8    2    179.974
   4    5    8    3      0.026
   6    5    8    2      0.026
   6    5    8    3    179.974
  11    5    8    2    179.974
  11    5    8    3      0.026
   5    6    7    4      0.026
   5    6    7   14    180.000
   5    6    7   15    179.974
  12    6    7    4    179.974
  12    6    7   14    180.000
  12    6    7   15      0.026
  13    6    7    4    180.000
  13    6    7   14    180.000
  13    6    7   15    180.000
   2    9   10   19      0.026
   2    9   10   20      0.026
   2    9   10   21    179.974
  17    9   10   19    179.974
  17    9   10   20    179.974
  17    9   10   21      0.026
  18    9   10   19    179.974
  18    9   10   20    179.974
  18    9   10   21      0.026


CHIRAL ATOMS
  18    9   10   21      0.026