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tert-butyl piperazine-1-carboxylate
tert-butyl piperazine-1-carboxylate
ID: BP-12039
CAS:143238-38-4
Supplier:BroadPharm

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SMILES:C(=O)(N1CCNCC1)OC(C)(C)C	
FORMULA: C9H18N2O2
MASS: 186.2514
EXACT MASS: 186.1368278
INTERATOMIC DISTANCES

              C   1      N   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.4995     0.0000 
   O   3    1.5018     2.5984     0.0000 
   O   4    1.4982     2.5962     2.5988     0.0000 
   N   5    4.5019     3.0024     5.4114     5.4079     0.0000 
   C   6    2.5985     3.9681     1.4996     3.0005     6.8762     0.0000 
   C   7    2.5984     1.5018     3.9706     2.9983     2.5993     5.1969 
   C   8    2.5993     1.4995     3.0024     3.9675     2.5984     4.5020 
   C   9    3.9681     2.5985     5.1969     4.4979     1.4994     6.5381 
   C  10    3.9702     2.5994     4.5020     5.1956     1.5017     6.0016 
   C  11    3.8091     4.9658     2.3780     4.4659     7.6501     1.5000 
   C  12    2.1285     3.6245     2.0267     1.7610     6.6244     1.4987 
   C  13    3.8701     5.3296     2.9892     3.7865     8.2955     1.5010 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5979     0.0000 
   C   9    1.4996     2.9977     0.0000 
   C  10    3.0016     1.4996     2.5979     0.0000 
   C  11    6.3460     5.0993     7.5609     6.5506     0.0000 
   C  12    4.5076     4.6191     5.9725     6.0580     2.9874     0.0000 
   C  13    6.4191     5.9857     7.8344     7.4842     2.0292     2.0259 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.4047260469
   N   2   -0.2430671560
   O   3   -0.4417873354
   O   4   -0.2261958668
   N   5   -0.2144368540
   C   6    0.1378299113
   C   7    0.1155364569
   C   8    0.1155364569
   C   9    0.1103168921
   C  10    0.1103168921
   C  11    0.0437415187
   C  12    0.0437415187
   C  13    0.0437415187


BOND ANGLES
   2    1    3  Nam   C2   O3    119.935
   2    1    4  Nam   C2   O2    120.010
   3    1    4   O3   C2   O2    120.055
   1    2    7   C2  Nam   C3    119.935
   1    2    8   C2  Nam   C3    120.163
   7    2    8   C3  Nam   C3    119.902
   1    3    6   C2   O3   C3    119.936
   9    5   10   C3   N3   C3    119.909
   3    6   11   O3   C3   C3    104.891
   3    6   12   O3   C3   C3     85.055
   3    6   13   O3   C3   C3    170.019
  11    6   12   C3   C3   C3    170.055
  11    6   13   C3   C3   C3     85.090
  12    6   13   C3   C3   C3     84.964
   2    7    9  Nam   C3   C3    119.936
   2    8   10  Nam   C3   C3    120.162
   5    9    7   N3   C3   C3    120.158
   5   10    8   N3   C3   C3    119.933


TORSION ANGLES
   7    2    1    3    179.974
   7    2    1    4      0.026
   8    2    1    3      0.026
   8    2    1    4    179.974
   6    3    1    2    179.974
   6    3    1    4      0.026
   9    5   10    8      0.026
  11    6    3    1    179.974
  12    6    3    1      0.026
  13    6    3    1      0.026
   9    7    2    1    179.974
   9    7    2    8      0.026
  10    8    2    1    179.974
  10    8    2    7      0.026
   5    9    7    2      0.026
   5   10    8    2      0.026
  10    5    9    7      0.026