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(S)-3-(3-Methylbutanoyl)-4-benzyloxazolidin-2-one
(S)-3-(3-Methylbutanoyl)-4-benzyloxazolidin-2-one ID: API-28766
CAS:104266-90-2
Supplier:APIchem

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SMILES:N1(C(=O)CC(C)C)C(=O)OC[C@@H]1Cc1ccccc1	ChemMol.com
FORMULA: C15H19NO3
MASS: 261.3163
EXACT MASS: 261.1364935
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2507     0.0000 
   C   3    1.2484     2.2259     0.0000 
   C   4    1.2497     2.2281     2.0218     0.0000 
   O   5    2.0240     3.2365     1.2528     2.0237     0.0000 
   C   6    2.0226     3.2348     2.0256     1.2478     1.2543     0.0000 
   C   7    2.1708     1.2543     2.6138     3.3513     3.8325     4.1709 
   O   8    2.1654     1.2500     3.3442     2.6112     4.1666     3.8250 
   O   9    2.2278     2.7190     1.2509     3.2350     2.2296     3.2385 
   C  10    2.2281     2.7194     3.2351     1.2519     3.2378     2.2267 
   C  11    3.3488     3.9678     4.1678     2.1686     3.8304     2.6104 
   C  12    3.3054     2.1625     3.8568     4.3891     5.0689     5.3278 
   C  13    3.7435     4.6469     4.2250     2.4982     3.5280     2.2921 
   C  14    4.3888     4.7779     5.3265     3.3049     5.0675     3.8539 
   C  15    3.7484     2.4978     4.5940     4.5954     5.7078     5.7055 
   C  16    4.3333     3.3096     4.6320     5.4985     5.8830     6.3262 
   C  17    5.4934     5.9860     6.3200     4.3281     5.8775     4.6250 
   C  18    4.9921     5.8812     5.4234     3.7474     4.6155     3.4327 
   C  19    5.7451     6.4592     6.3602     4.5046     5.6866     4.4545 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.1676     0.0000 
   O   9    2.4904     3.9643     0.0000 
   C  10    3.9692     2.4873     4.4017     0.0000 
   C  11    5.2134     3.6832     5.3985     1.2531     0.0000 
   C  12    1.2435     2.4978     3.6462     4.7762     6.0261     0.0000 
   C  13    5.8305     4.6379     5.4718     2.1640     1.2478     6.7945 
   C  14    6.0289     4.1964     6.5317     2.1624     1.2438     6.6721 
   C  15    2.1613     2.1625     4.6495     4.6480     5.8427     1.2500 
   C  16    2.1625     3.7521     4.0997     5.9896     7.2425     1.2543 
   C  17    7.2401     5.4447     7.5558     3.3050     2.1596     7.9156 
   C  18    7.0751     5.7911     6.6602     3.3048     2.1599     8.0185 
   C  19    7.6995     6.1341     7.6107     3.7488     2.4957     8.5185 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1597     0.0000 
   C  15    6.7883     6.2688     0.0000 
   C  16    7.9542     7.9208     2.1676     0.0000 
   C  17    2.4966     1.2491     7.5146     9.1622     0.0000 
   C  18    1.2491     2.4932     7.9526     9.1906     2.1597     0.0000 
   C  19    2.1624     2.1640     8.2747     9.7379     1.2509     1.2447 

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



ATOMIC CHARGES
   N   1   -0.1933688100
   C   2    0.2339048483
   C   3    0.4108223762
   C   4    0.1336703395
   O   5   -0.4324252217
   C   6    0.2305921246
   C   7    0.0857728358
   O   8   -0.2743739130
   O   9   -0.2257619134
   C  10    0.0505324718
   C  11   -0.0203845812
   C  12    0.0090975429
   C  13   -0.0042101134
   C  14   -0.0042101134
   C  15    0.0005029011
   C  16    0.0005029011
   C  17   -0.0003218285
   C  18   -0.0003218285
   C  19   -0.0000200181


BOND ANGLES
   2    1    3   C2  Nam   C2    125.923
   2    1    4   C2  Nam   C3    126.018
   3    1    4   C2  Nam   C3    108.059
   1    2    7  Nam   C2   C3    120.131
   1    2    8  Nam   C2   O2    119.982
   7    2    8   C3   C2   O2    119.887
   1    3    5  Nam   C2   O3    108.035
   1    3    9  Nam   C2   O2    126.088
   5    3    9   O3   C2   O2    125.876
   1    4    6  Nam   C3   C3    108.159
   1    4   10  Nam   C3   C3    125.906
   6    4   10   C3   C3   C3    125.935
   3    5    6   C2   O3   C3    107.792
   4    6    5   C3   C3   O3    107.956
   2    7   12   C2   C3   C3    119.940
   4   10   11   C3   C3  Car    119.920
  10   11   13   C3  Car  Car    119.829
  10   11   14   C3  Car  Car    119.998
  13   11   14  Car  Car  Car    120.172
   7   12   15   C3   C3   C3    120.174
   7   12   16   C3   C3   C3    119.940
  15   12   16   C3   C3   C3    119.887
  11   13   18  Car  Car  Car    119.770
  11   14   17  Car  Car  Car    120.058
  14   17   19  Car  Car  Car    119.899
  13   18   19  Car  Car  Car    120.247
  17   19   18  Car  Car  Car    119.854


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


CHIRAL ATOMS
  17   19   18   13      0.026