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2,8-Diaza-spiro[5.5]undecane-2-carboxylic acid tert-butyl ester
2,8-Diaza-spiro[5.5]undecane-2-carboxylic acid tert-butyl ester
ID: BP-11718
CAS:954240-14-3
Supplier:BroadPharm

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SMILES:C(=O)(N1CC2(CNCCC2)CCC1)OC(C)(C)C	
FORMULA: C14H26N2O2
MASS: 254.3684
EXACT MASS: 254.1994281
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6011     0.0000 
   O   3    0.6010     1.0417     0.0000 
   C   4    1.1609     0.6010     1.4392     0.0000 
   C   5    1.6409     1.0398     2.0103     0.6000     0.0000 
   O   6    0.5959     1.0363     1.0363     1.6374     2.0065     0.0000 
   N   7    2.3393     1.7995     2.4897     1.1985     1.0375     2.8359 
   C   8    1.0416     1.5910     0.6010     2.0353     2.5957     1.2000 
   C   9    0.8501     0.6011     1.4393     1.0417     1.2021     0.9025 
   C  10    1.7482     1.2021     1.9443     0.6010     0.6010     2.2384 
   C  11    1.7469     1.2000     2.2417     1.0398     0.6010     1.9401 
   C  12    1.4380     1.0399     2.0104     1.2021     1.0417     1.4696 
   C  13    2.1812     1.5878     2.5945     1.2000     0.6000     2.4680 
   C  14    2.7454     2.1629     2.9814     1.5863     1.1985     3.1792 
   C  15    1.2000     1.8011     1.0363     2.3401     2.8409     1.0416 
   C  16    1.2021     1.5910     0.6010     1.8755     2.4724     1.5859 
   C  17    1.5869     2.0792     1.0375     2.4355     3.0244     1.7975 
   C  18    2.6808     2.0796     3.0266     1.5878     1.0398     3.0233 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.0850     0.0000 
   C   9    2.1640     1.8756     0.0000 
   C  10    0.5975     2.5449     1.5910     0.0000 
   C  11    1.5869     2.7787     1.0399     1.2021     0.0000 
   C  12    2.0792     2.4724     0.6000     1.5910     0.6011     0.0000 
   C  13    1.1985     3.1706     1.5891     1.0398     0.6010     1.2021 
   C  14    0.6000     3.5822     2.4006     1.0378     1.5869     2.1640 
   C  15    3.4766     0.5959     1.8999     2.9035     2.9041     2.4909 
   C  16    2.7654     0.6000     2.0354     2.2861     2.7787     2.5957 
   C  17    3.3621     0.5975     2.4356     2.8746     3.2792     3.0244 
   C  18    1.0378     3.6203     2.1660     1.2000     1.2021     1.8032 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0375     0.0000 
   C  15    3.3743     3.9245     0.0000 
   C  16    3.0704     3.3109     1.1959     0.0000 
   C  17    3.6169     3.9037     1.0342     0.5975     0.0000 
   C  18    0.6010     0.5975     3.8808     3.4433     4.0166     0.0000 




ATOMIC CHARGES
   C   1    0.4046428355
   N   2   -0.2459783547
   O   3   -0.4417880814
   C   4    0.0980041050
   C   5    0.0346300612
   O   6   -0.2261970625
   N   7   -0.2179946109
   C   8    0.1378299069
   C   9    0.0967242146
   C  10    0.0902581471
   C  11    0.0048003157
   C  12    0.0217199561
   C  13    0.0045196076
   C  14    0.0886979895
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.0437415187
   C  18    0.0189064144


BOND ANGLES
   2    1    3  Nam   C2   O3    120.118
   2    1    6  Nam   C2   O2    119.939
   3    1    6   O3   C2   O2    119.944
   1    2    4   C2  Nam   C3    149.882
   1    2    9   C2  Nam   C3     90.000
   4    2    9   C3  Nam   C3    120.118
   1    3    8   C2   O3   C3    120.113
   2    4    5  Nam   C3   C3    119.944
   4    5   10   C3   C3   C3     60.056
   4    5   11   C3   C3   C3    119.944
   4    5   13   C3   C3   C3    179.974
  10    5   11   C3   C3   C3    179.974
  10    5   13   C3   C3   C3    119.944
  11    5   13   C3   C3   C3     60.056
  10    7   14   C3   N3   C3    120.140
   3    8   15   O3   C3   C3    119.944
   3    8   16   O3   C3   C3     60.056
   3    8   17   O3   C3   C3    119.917
  15    8   16   C3   C3   C3    179.974
  15    8   17   C3   C3   C3    120.140
  16    8   17   C3   C3   C3     59.860
   2    9   12  Nam   C3   C3    119.939
   5   10    7   C3   C3   N3    119.917
   5   11   12   C3   C3   C3    120.118
   9   12   11   C3   C3   C3    119.939
   5   13   18   C3   C3   C3    119.944
   7   14   18   N3   C3   C3    120.140
  13   18   14   C3   C3   C3    119.917


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


CHIRAL ATOMS
  18   14    7   10      0.026