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tert-butyl 1-oxo-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
tert-butyl 1-oxo-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
ID: Cs00309
Supplier:Clousem

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SMILES:N1(CCC2(C1)CCOC2=O)C(=O)OC(C)(C)C	
FORMULA: C12H19NO4
MASS: 241.2836
EXACT MASS: 241.1314081
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.4643     1.5230     0.0000 
   C   4    2.4643     2.4642     1.5230     0.0000 
   C   5    1.5230     2.4643     2.4642     1.5229     0.0000 
   C   6    3.8033     3.2729     1.7904     1.5230     3.0459     0.0000 
   C   7    4.9286     4.6874     3.2729     2.4643     3.8032     1.5231 
   O   8    4.6874     4.9286     3.8033     2.4643     3.2729     2.4643 
   C   9    3.2729     3.8033     3.0460     1.5230     1.7903     2.4643 
   O  10    3.3684     4.4172     4.1293     2.7140     1.9595     3.9409 
   C  11    1.5230     2.7140     3.9409     3.9409     2.7140     5.3230 
   O  12    2.6379     3.1809     4.6616     5.0742     4.0766     6.2862 
   O  13    2.6379     4.0766     5.0742     4.6616     3.1809     6.1630 
   C  14    4.0294     4.7035     6.1763     6.4934     5.3501     7.7682 
   C  15    5.2758     5.6421     7.1628     7.7033     6.6959     8.8592 
   C  16    4.5689     5.6014     6.9544     6.9544     5.6014     8.3661 
   C  17    3.0460     4.1293     5.4432     5.4432     4.1294     6.8443 

              C   7      O   8      C   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.5229     0.0000 
   C   9    2.4643     1.5231     0.0000 
   O  10    3.9409     2.7140     1.5229     0.0000 
   C  11    6.3943     5.9868     4.4910     4.1293     0.0000 
   O  12    7.5289     7.3160     5.8655     5.6366     1.5230     0.0000 
   O  13    6.9748     6.2441     4.7277     3.8724     1.5230     2.6379 
   C  14    8.9576     8.6228     7.1288     6.6659     2.6379     1.5230 
   C  15   10.1486     9.9496     8.4861     8.1310     4.0295     2.6379 
   C  16    9.3808     8.8034     7.2803     6.5099     3.0460     2.6379 
   C  17    7.8819     7.3723     5.8538     5.2341     1.5230     1.5230 

              O  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    3.0460     0.0000 
   C  15    4.5690     1.5230     0.0000 
   C  16    2.6379     1.5230     2.6379     0.0000 
   C  17    1.5230     1.5230     3.0460     1.5230     0.0000 



ATOMIC CHARGES
   N   1   -0.2454585229
   C   2    0.0973435226
   C   3    0.0339845629
   C   4    0.1130831401
   C   5    0.1073549227
   C   6    0.0597309970
   C   7    0.2090393270
   O   8   -0.4484565855
   C   9    0.3177250620
   O  10   -0.2500702985
   C  11    0.4046543197
   O  12   -0.4417879918
   O  13   -0.2261969189
   C  14    0.1378299074
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.0437415187


BOND ANGLES
   2    1    5   C3  Nam   C3    107.997
   2    1   11   C3  Nam   C2    126.001
   5    1   11   C3  Nam   C2    126.002
   1    2    3  Nam   C3   C3    107.998
   2    3    4   C3   C3   C3    108.003
   3    4    5   C3   C3   C3    108.001
   3    4    6   C3   C3   C3     72.002
   3    4    9   C3   C3   C2    179.974
   5    4    6   C3   C3   C3    179.974
   5    4    9   C3   C3   C2     71.997
   6    4    9   C3   C3   C2    108.000
   1    5    4  Nam   C3   C3    108.001
   4    6    7   C3   C3   C3    108.000
   6    7    8   C3   C3   O3    108.000
   7    8    9   C3   O3   C2    108.002
   4    9    8   C3   C2   O3    107.998
   8    9   10   O3   C2   O2    126.000
   4    9   10   C3   C2   O2    126.002
   1   11   12  Nam   C2   O3    120.000
   1   11   13  Nam   C2   O2    120.001
  12   11   13   O3   C2   O2    119.999
  11   12   14   C2   O3   C3    120.000
  12   14   15   O3   C3   C3    120.000
  12   14   16   O3   C3   C3    120.001
  12   14   17   O3   C3   C3     60.002
  15   14   16   C3   C3   C3    119.999
  15   14   17   C3   C3   C3    179.974
  16   14   17   C3   C3   C3     59.999


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


CHIRAL ATOMS
  11   12   14   17      0.026