3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid

C13H15FN2O4 — CID 146500886

IUPAC3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid
SMILESCNC(=O)c1ccc(NC2CCOC2C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-12(17)8-3-2-7(6-9(8)14)16-10-4-5-20-11(10)13(18)19/h2-3,6,10-11,16H,4-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyFODQGNCYBVPPCY-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.84
Rot. Bonds4

About 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid

3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid (PubChem CID 146500886) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid
PubChem CID146500886
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid
SMILESCNC(=O)c1ccc(NC2CCOC2C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-12(17)8-3-2-7(6-9(8)14)16-10-4-5-20-11(10)13(18)19/h2-3,6,10-11,16H,4-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyFODQGNCYBVPPCY-UHFFFAOYSA-N
XLogP0.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid?
The IUPAC name of 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid (CID 146500886) is 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid is CNC(=O)c1ccc(NC2CCOC2C(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid?
The InChIKey is FODQGNCYBVPPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-15-12(17)8-3-2-7(6-9(8)14)16-10-4-5-20-11(10)13(18)19/h2-3,6,10-11,16H,4-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid?
3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid is sourced from PubChem (CID 146500886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).