3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid

C13H13FN2O4 — CID 90374679

IUPAC3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
SMILESCNC(=O)c1ccc(NC2=CCOC2C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O4/c1-15-12(17)8-3-2-7(6-9(8)14)16-10-4-5-20-11(10)13(18)19/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyAMZZVKFSXVNDAA-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.96
Rot. Bonds4

About 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid

3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid (PubChem CID 90374679) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
PubChem CID90374679
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
SMILESCNC(=O)c1ccc(NC2=CCOC2C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O4/c1-15-12(17)8-3-2-7(6-9(8)14)16-10-4-5-20-11(10)13(18)19/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyAMZZVKFSXVNDAA-UHFFFAOYSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2673842
(2R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
CID 118619494
(2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
CID 118619509
methyl (2R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylate
CID 140313321
butyl (2R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylate
CID 140313322
Methyl 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylate
CID 140313323
[3-fluoro-4-(methylcarbamoyl)anilino] (2R)-2,5-dihydrofuran-2-carboxylate
CID 141627152
Prop-2-enyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate
CID 141726707
3-[3-Fluoro-4-(methylcarbamoyl)anilino]oxolane-2-carboxylic acid
CID 146500886
2-Methoxyethyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate
CID 151980329
Propan-2-yl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate
CID 166527211
[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate
CID 169091314

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
The IUPAC name of 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid (CID 90374679) is 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid is CNC(=O)c1ccc(NC2=CCOC2C(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
The InChIKey is AMZZVKFSXVNDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-15-12(17)8-3-2-7(6-9(8)14)16-10-4-5-20-11(10)13(18)19/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 0.96, 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]-2,5-dihydrofuran-2-carboxylic acid is sourced from PubChem (CID 90374679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).