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

C13H13FN2O4 — CID 118619509

IUPAC(2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
SMILESCNC(=O)c1ccc(NC2=CCO[C@@H]2C(=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)/t11-/m0/s1
InChIKeyAMZZVKFSXVNDAA-NSHDSACASA-N
MW280.25 g/mol
LogP0.96
Rot. Bonds4

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

(2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid (PubChem CID 118619509) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
PubChem CID118619509
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name(2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid
SMILESCNC(=O)c1ccc(NC2=CCO[C@@H]2C(=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)/t11-/m0/s1
InChIKeyAMZZVKFSXVNDAA-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
The IUPAC name of (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid (CID 118619509) is (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
The canonical SMILES for (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid is CNC(=O)c1ccc(NC2=CCO[C@@H]2C(=O)O)cc1F.
What is the InChIKey of (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
The InChIKey is AMZZVKFSXVNDAA-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid?
(2S)-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 (2S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]-2,5-dihydrofuran-2-carboxylic acid is sourced from PubChem (CID 118619509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).