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1,3-DIHYDRO-ISOINDOLE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER
1,3-DIHYDRO-ISOINDOLE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER ID: CHH14015
CAS:221352-46-1
Supplier:ChemiK Co.,Ltd.

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SMILES:C1(N(Cc2ccccc12)C(=O)OC(C)(C)C)C(=O)O	
FORMULA: C14H17NO4
MASS: 263.2891
EXACT MASS: 263.1157580
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8938     0.0000 
   C   3    1.4462     0.8938     0.0000 
   C   4    1.4462     1.4461     0.8937     0.0000 
   C   5    2.2917     2.3278     1.6330     0.8938     0.0000 
   C   6    2.6683     2.9574     2.4140     1.5481     0.8938     0.0000 
   C   7    2.4140     2.9574     2.6683     1.7876     1.5481     0.8938 
   C   8    1.6330     2.3278     2.2917     1.5480     1.7875     1.5480 
   C   9    0.8937     1.4461     1.4462     0.8938     1.5481     1.7876 
   C  10    0.8937     1.5927     2.3127     2.3127     3.1139     3.3514 
   O  11    1.5240     2.3745     2.9496     2.6976     3.3483     3.3472 
   O  12    1.5480     1.8667     2.7356     2.9778     3.8386     4.1782 
   C  13    1.5926     0.8937     1.5926     2.3126     3.1716     3.8432 
   O  14    2.3923     1.5480     1.8666     2.7355     3.4921     4.2765 
   O  15    1.8666     1.5480     2.3923     2.9777     3.8680     4.4353 
   C  16    2.7602     2.3647     3.1396     3.8106     4.6903     5.3003 
   C  17    2.9169     2.7882     3.6513     4.1835     5.0774     5.5745 
   C  18    3.6538     3.2224     3.9482     4.6660     5.5348     6.1734 
   C  19    2.8855     2.2376     2.8249     3.6245     4.4516     5.1682 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8937     0.0000 
   C   9    1.5481     0.8938     0.0000 
   C  10    2.9017     2.0180     1.5926     0.0000 
   O  11    2.6948     1.8243     1.8262     0.8936     0.0000 
   O  12    3.7833     2.9063     2.3923     0.8938     1.5709     0.0000 
   C  13    3.8432     3.1716     2.3126     1.9444     2.8305     1.7793 
   O  14    4.4353     3.8680     2.9777     2.8348     3.7162     2.6320 
   O  15    4.2765     3.4921     2.7355     1.7793     2.6427     1.2174 
   C  16    5.1682     4.3854     3.6245     2.6090     3.4284     1.8868 
   C  17    5.3003     4.4516     3.8106     2.4854     3.1615     1.6119 
   C  18    6.0603     5.2789     4.5153     3.4705     4.2569     2.6898 
   C  19    5.1888     4.4994     3.6539     3.0056     3.8872     2.4737 

              C  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    0.8938     0.0000 
   O  15    0.8938     1.5480     0.0000 
   C  16    1.5481     1.7875     0.8938     0.0000 
   C  17    2.1399     2.6002     1.2640     0.8938     0.0000 
   C  18    2.3647     2.3646     1.7875     0.8937     1.2640     0.0000 
   C  19    1.3460     1.1077     1.2640     0.8937     1.7875     1.2639 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.2045043699
   N   2   -0.2295777953
   C   3    0.1240167164
   C   4   -0.0040834574
   C   5   -0.0028575177
   C   6   -0.0002872286
   C   7   -0.0002752195
   C   8   -0.0023874048
   C   9    0.0043888084
   C  10    0.3867962520
   O  11   -0.2434302962
   O  12   -0.2434302962
   C  13    0.4055090935
   O  14   -0.2261696717
   O  15   -0.4417711103
   C  16    0.1378301980
   C  17    0.0437415199
   C  18    0.0437415199
   C  19    0.0437415199


BOND ANGLES
   2    1    9  Nam   C3  Car    107.996
   2    1   10  Nam   C3  Cac    126.008
   9    1   10  Car   C3  Cac    125.996
   1    2    3   C3  Nam   C3    108.007
   1    2   13   C3  Nam   C2    125.997
   3    2   13   C3  Nam   C2    125.997
   2    3    4  Nam   C3  Car    107.996
   3    4    5   C3  Car  Car    132.000
   3    4    9   C3  Car  Car    108.001
   5    4    9  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    120.000
   5    6    7  Car  Car  Car    120.002
   6    7    8  Car  Car  Car    119.996
   7    8    9  Car  Car  Car    120.011
   1    9    8   C3  Car  Car    132.006
   4    9    8  Car  Car  Car    119.993
   1    9    4   C3  Car  Car    108.001
  11   10   12 O.co2  Cac O.co2    123.002
   1   10   11   C3  Cac O.co2    117.005
   1   10   12   C3  Cac O.co2    119.993
  14   13   15   O2   C2   O3    119.997
   2   13   14  Nam   C2   O2    120.002
   2   13   15  Nam   C2   O3    120.002
  13   15   16   C2   O3   C3    120.002
  17   16   19   C3   C3   C3    179.974
  17   16   18   C3   C3   C3     90.000
  15   16   17   O3   C3   C3     90.000
  18   16   19   C3   C3   C3     90.000
  15   16   19   O3   C3   C3     90.000
  15   16   18   O3   C3   C3    179.974


TORSION ANGLES
   9    1    2    3      0.026
   9    1    2   13    179.974
  10    1    2    3    179.974
  10    1    2   13      0.026
   1    2    3    4      0.026
  13    2    3    4    179.974
   2    3    4    5    179.974
   2    3    4    9      0.026
   3    4    5    6    179.974
   9    4    5    6      0.026
   4    5    6    7      0.026
   5    6    7    8      0.026
   6    7    8    9      0.026
   7    8    9    1    179.974
   7    8    9    4      0.026
   2    1    9    8    179.974
   2    1    9    4      0.026
  10    1    9    8      0.026
  10    1    9    4    179.974
   3    4    9    8    179.974
   3    4    9    1      0.026
   5    4    9    8      0.026
   5    4    9    1    179.974
   2    1   10   11    179.974
   2    1   10   12      0.026
   9    1   10   11      0.026
   9    1   10   12    179.974
  14   13   15   16      0.026
   2   13   15   16    179.974
   1    2   13   14    179.974
   1    2   13   15      0.026
   3    2   13   14      0.026
   3    2   13   15    179.974
  13   15   16   17    179.974
  13   15   16   19      0.026
  13   15   16   18    180.000


CHIRAL ATOMS
  13   15   16   18    180.000