3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid

C13H12FNO4 — CID 82304032

IUPAC3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCn1oc(=O)c(C(=O)O)c1CCc1cccc(F)c1
InChIInChI=1S/C13H12FNO4/c1-15-10(11(12(16)17)13(18)19-15)6-5-8-3-2-4-9(14)7-8/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyHTVADLZOPMUCTE-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.60
Rot. Bonds4

About 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid

3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid (PubChem CID 82304032) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
PubChem CID82304032
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCn1oc(=O)c(C(=O)O)c1CCc1cccc(F)c1
InChIInChI=1S/C13H12FNO4/c1-15-10(11(12(16)17)13(18)19-15)6-5-8-3-2-4-9(14)7-8/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyHTVADLZOPMUCTE-UHFFFAOYSA-N
XLogP1.60
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[6-(4-fluorophenyl)hexyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylate
CID 53714771
3-(2-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291787
3-(3-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291788
3-(4-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291789
3-[(4-Fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297715
2-[(2-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297716
2-[(4-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297718
3-[2-(2-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304031
3-[2-(4-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304033
2-(2-Fluorobenzyl)-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
CID 118759586
(2Z,4E)-3-(dimethylamino)-5-(4-fluorophenyl)-2-methylhexa-2,4-dienoic acid
CID 144049581
(E)-3-(dimethylamino)-2-methyl-4-phenylbut-2-enoic acid
CID 17911569

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid (CID 82304032) is 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid is Cn1oc(=O)c(C(=O)O)c1CCc1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The InChIKey is HTVADLZOPMUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-15-10(11(12(16)17)13(18)19-15)6-5-8-3-2-4-9(14)7-8/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82304032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).