dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate

C13H12FNO6 — CID 13185222

IUPACdimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
SMILESCOC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H12FNO6/c1-19-12(16)10-9(7-3-5-8(14)6-4-7)11(13(17)20-2)21-15(10)18/h3-6,9,11H,1-2H3/t9-,11-/m0/s1
InChIKeyVUITYFPNLLNYLX-ONGXEEELSA-N
MW297.24 g/mol
LogP0.52
Rot. Bonds3

About dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate

dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate (PubChem CID 13185222) has the molecular formula C13H12FNO6 and a molecular weight of 297.24 g/mol. Its IUPAC name is dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
PubChem CID13185222
Molecular FormulaC13H12FNO6
Molecular Weight297.24 g/mol
Exact Mass297.06
IUPAC Namedimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
SMILESCOC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H12FNO6/c1-19-12(16)10-9(7-3-5-8(14)6-4-7)11(13(17)20-2)21-15(10)18/h3-6,9,11H,1-2H3/t9-,11-/m0/s1
InChIKeyVUITYFPNLLNYLX-ONGXEEELSA-N
XLogP0.52
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate with MolForge

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Related Compounds

Ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 164681499
Dimethyl 4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 435853
5-(4-Fluoro-benzyl)-4,5-dihydro-isoxazole-3-carboxylic acid ethyl ester
CID 57429669
methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 15395158
ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate
CID 134854788
ethyl (4R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 135029173
methyl 5-(3-methoxy-3-oxopropyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 162414699
methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 10914984
5-O-ethyl 3-O-methyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 24786342
ethyl (4R,5R)-5-acetyl-3-[(1S)-2-ethoxy-1-hydroxy-2-oxoethyl]-4-(4-fluorophenyl)-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
CID 71474644
dimethyl (4S,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 92148431
dimethyl (4R,5R)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 92148432

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate (CID 13185222) is dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate is COC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1c1ccc(F)cc1.
What is the InChIKey of dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
The InChIKey is VUITYFPNLLNYLX-ONGXEEELSA-N. The full InChI is InChI=1S/C13H12FNO6/c1-19-12(16)10-9(7-3-5-8(14)6-4-7)11(13(17)20-2)21-15(10)18/h3-6,9,11H,1-2H3/t9-,11-/m0/s1.
What are the key properties of dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate?
dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate has a molecular weight of 297.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate is sourced from PubChem (CID 13185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).