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1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
ID: BP-11667
CAS:98977-34-5
Supplier:BroadPharm

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SMILES:N1(C(=O)OC(C)(C)C)CC(C(=O)OCC)C(=O)CC1	
FORMULA: C13H21NO5
MASS: 271.3095
EXACT MASS: 271.1419728
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0378     0.0000 
   C   3    0.6010     1.5863     0.0000 
   C   4    0.6000     0.5975     1.0398     0.0000 
   C   5    1.5865     0.6000     2.0776     1.0378     0.0000 
   C   6    1.1985     0.6010     1.7995     1.0375     1.0398     0.0000 
   O   7    1.0416     1.7995     0.6010     1.2021     2.1629     2.1639 
   C   8    1.0375     1.0398     1.5869     1.1985     1.5878     0.6000 
   C   9    0.5975     1.2000     1.0375     1.0378     1.8000     1.0398 
   O  10    1.0398     2.0776     0.6000     1.5878     2.6147     2.1629 
   O  11    1.7958     1.0341     2.1595     1.1958     0.5954     1.5831 
   O  12    1.7859     0.9540     2.3852     1.5230     1.0584     0.6010 
   C  13    1.6281     2.3833     1.1096     1.7877     2.7028     2.7632 
   O  14    2.0740     1.0362     2.6116     1.5831     0.5989     1.1958 
   C  15    2.0589     2.6355     1.6229     2.0686     2.8401     3.0971 
   C  16    1.9205     2.8142     1.3270     2.2200     3.2000     3.1126 
   C  17    1.3287     2.2629     0.7305     1.6794     2.6936     2.5255 
   C  18    2.3040     1.3266     2.8877     1.9232     1.1091     1.1918 
   C  19    2.8367     1.9032     3.4312     2.5004     1.7051     1.6649 

              O   7      C   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.0791     0.0000 
   C   9    1.5869     0.6010     0.0000 
   O  10    1.0398     1.7995     1.1985     0.0000 
   O  11    2.0760     2.0740     2.1586     2.7456     0.0000 
   O  12    2.7058     1.1096     1.6279     2.7639     1.6532     0.0000 
   C  13    0.5994     2.6628     2.1425     1.3290     2.5356     3.3011 
   O  14    2.7473     1.7958     2.1595     3.1138     1.0375     0.8802 
   C  15    1.0349     3.0906     2.6203     1.9167     2.5508     3.5852 
   C  16    1.0372     2.9065     2.3323     1.2652     3.0899     3.6842 
   C  17    0.5994     2.3072     1.7351     0.7474     2.6591     3.1048 
   C  18    3.1243     1.7408     2.2315     3.3209     1.6240     0.6356 
   C  19    3.7022     2.1370     2.6855     3.8272     2.1959     1.0640 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    3.2968     0.0000 
   C  15    0.5951     3.4379     0.0000 
   C  16    0.5994     3.7825     1.0349     0.0000 
   C  17    0.6010     3.2601     1.1961     0.5994     0.0000 
   C  18    3.7022     0.5994     3.9082     4.1406     3.5836     0.0000 
   C  19    4.2860     1.1584     4.5050     4.7080     4.1406     0.5994 

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



ATOMIC CHARGES
   N   1   -0.2445710114
   C   2    0.1760040761
   C   3    0.4046756635
   C   4    0.1152767188
   C   5    0.3252874861
   C   6    0.1643303282
   O   7   -0.4417878166
   C   8    0.0866991662
   C   9    0.1045203215
   O  10   -0.2261966381
   O  11   -0.2495822167
   O  12   -0.2953764295
   C  13    0.1378299084
   O  14   -0.4481718476
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.0437415187
   C  18    0.2085673585
   C  19    0.0512703765


BOND ANGLES
   3    1    4   C2  Nam   C3    119.944
   3    1    9   C2  Nam   C3    119.917
   4    1    9   C3  Nam   C3    120.140
   4    2    5   C3   C3   C2    120.140
   4    2    6   C3   C3   C2    119.917
   5    2    6   C2   C3   C2    119.944
   1    3    7  Nam   C2   O3    120.113
   1    3   10  Nam   C2   O2    119.944
   7    3   10   O3   C2   O2    119.944
   1    4    2  Nam   C3   C3    120.140
   2    5   11   C3   C2   O2    119.790
   2    5   14   C3   C2   O3    119.595
  11    5   14   O2   C2   O3    120.614
   8    6   12   C3   C2   O2    135.000
   2    6    8   C3   C2   C3    119.944
   2    6   12   C3   C2   O2    105.056
   3    7   13   C2   O3   C3    135.148
   6    8    9   C2   C3   C3    119.944
   1    9    8  Nam   C3   C3    119.917
   7   13   15   O3   C3   C3    120.092
   7   13   16   O3   C3   C3    119.816
   7   13   17   O3   C3   C3     59.908
  15   13   16   C3   C3   C3    120.092
  15   13   17   C3   C3   C3    179.974
  16   13   17   C3   C3   C3     59.908
   5   14   18   C2   O3   C3    135.497
  14   18   19   O3   C3   C3    150.184


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


CHIRAL ATOMS
  12    6    2    5      0.026