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tert-butyl 3-(4-cyanobenzylamino)cyclobutanecarboxylate
tert-butyl 3-(4-cyanobenzylamino)cyclobutanecarboxylate
ID: BP-12073
Supplier:BroadPharm

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SMILES:c1cc(ccc1C#N)CNC1CC(C1)C(=O)OC(C)(C)C	
FORMULA: C17H22N2O2
MASS: 286.3688
EXACT MASS: 286.1681280
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.6392     1.1591     0.6000     0.8485     1.4365     1.7456 
   N   8    2.0076     1.4365     1.0392     1.4365     2.0076     2.2392 
   C   9    2.5918     2.0315     1.5874     1.8717     2.4686     2.7751 
   C  10    3.1102     2.5273     2.1433     2.4671     3.0614     3.3415 
   C  11    3.4274     2.8766     2.4053     2.6018     3.2003     3.5680 
   C  12    2.9650     2.4524     1.9266     2.0460     2.6388     3.0440 
   C  13    4.0194     3.4730     2.9919     3.1520     3.7455     4.1399 
   O  14    4.4084     3.8365     3.4072     3.6351     4.2343     4.5868 
   O  15    4.2847     3.7768     3.2454     3.3008     3.8715     4.3267 
   C  16    5.0082     4.4353     4.0065     4.2242     4.8223     5.1840 
   C  17    5.3219     4.7334     4.3556     4.6320     5.2320     5.5504 
   C  18    5.3427     4.7904     4.3169     4.4632     5.0514     5.4616 
   C  19    5.6061     5.0323     4.6041     4.8140     5.4109     5.7797 
   C  20    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   N  21    1.5863     2.1620     2.3984     2.1615     1.5856     1.1984 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.6262     1.1087     0.6000     0.0000 
   C  11    1.8241     1.4486     0.8486     0.6000     0.0000 
   C  12    1.3277     1.1087     0.6000     0.8486     0.6000     0.0000 
   C  13    2.4033     2.0465     1.4465     1.1067     0.5979     1.1068 
   O  14    2.8416     2.4019     1.8206     1.3245     1.0356     1.6226 
   O  15    2.6454     2.4019     1.8207     1.6227     1.0356     1.3245 
   C  16    3.4384     3.0014     2.4204     1.9169     1.6225     2.1947 
   C  17    3.8152     3.3239     2.7772     2.2153     2.0554     2.6514 
   C  18    3.7281     3.3571     2.7591     2.3300     1.9156     2.4194 
   C  19    4.0342     3.5990     3.0183     2.5109     2.2145     2.7766 
   C  20    2.3368     2.8371     3.3701     3.9390     4.1552     3.6205 
   N  21    2.9333     3.4376     3.9685     4.5391     4.7475     4.2053 

              C  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    0.5979     0.0000 
   O  15    0.5980     1.0356     0.0000 
   C  16    1.1067     0.5999     1.3244     0.0000 
   C  17    1.6222     1.0374     1.9148     0.5979     0.0000 
   C  18    1.3252     1.0374     1.2628     0.5979     1.0356     0.0000 
   C  19    1.6749     1.1979     1.7748     0.5980     0.5979     0.5979 
   C  20    4.7216     5.1781     4.8862     5.7741     6.1465     6.0399 
   N  21    5.3092     5.7732     5.4560     6.3681     6.7454     6.6240 

              C  19      C  20      N  21
              ---------------------------------
   C  19    0.0000 
   C  20    6.3688     0.0000 
   N  21    6.9619     0.6005     0.0000 



ATOMIC CHARGES
   C   1    0.0099980227
   C   2   -0.0021846668
   C   3   -0.0047616949
   C   4   -0.0021846668
   C   5    0.0099980227
   C   6    0.0684290955
   C   7    0.1149193873
   N   8   -0.2146686045
   C   9    0.0742523819
   C  10    0.0285369628
   C  11    0.1018227490
   C  12    0.0285369628
   C  13    0.3162950479
   O  14   -0.4557524258
   O  15   -0.2501219790
   C  16    0.1362515857
   C  17    0.0436838422
   C  18    0.0436838422
   C  19    0.0436838422
   C  20    0.1004129528
   N  21   -0.1908306601


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   4    3    7  Car  Car   C3     90.000
   2    3    4  Car  Car  Car    119.999
   2    3    7  Car  Car   C3    150.001
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   5    6   20  Car  Car   C1    120.001
   1    6   20  Car  Car   C1    120.001
   3    7    8  Car   C3   N3    119.999
   7    8    9   C3   N3   C3    119.999
   8    9   10   N3   C3   C3    135.000
   8    9   12   N3   C3   C3    135.000
  10    9   12   C3   C3   C3     90.000
   9   10   11   C3   C3   C3     90.000
  10   11   12   C3   C3   C3     90.000
  10   11   13   C3   C3   C2    134.995
  12   11   13   C3   C3   C2    135.005
   9   12   11   C3   C3   C3     90.000
  11   13   14   C3   C2   O3    120.009
  11   13   15   C3   C2   O2    119.996
  14   13   15   O3   C2   O2    119.996
  13   14   16   C2   O3   C3    135.002
  14   16   17   O3   C3   C3    119.998
  14   16   18   O3   C3   C3    120.008
  14   16   19   O3   C3   C3    179.974
  17   16   18   C3   C3   C3    119.995
  17   16   19   C3   C3   C3     59.994
  18   16   19   C3   C3   C3     60.001
   6   20   21  Car   C1   N1    179.905


TORSION ANGLES
   7    3    4    5    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   4    5    6    1      0.026
   4    5    6   20    179.974
   5    6    1    2      0.026
  20    6    1    2    179.974
   5    6   20   21      0.026
   1    6   20   21    179.974
   4    3    7    8    179.974
   2    3    7    8      0.026
   3    7    8    9    179.974
   7    8    9   10    179.974
   7    8    9   12      0.026
   8    9   10   11    179.974
  12    9   10   11      0.026
   9   10   11   12      0.026
   9   10   11   13    179.974
  10   11   12    9      0.026
  13   11   12    9    179.974
  11   12    9    8    179.974
  11   12    9   10      0.026
  10   11   13   14      0.026
  10   11   13   15    179.974
  12   11   13   14    179.974
  12   11   13   15      0.026
  11   13   14   16    179.974
  15   13   14   16      0.026
  13   14   16   17    179.974
  13   14   16   18      0.026
  13   14   16   19    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3    7    179.974


CHIRAL ATOMS
   1    2    3    7    179.974
   1    2    3    7    179.974