4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H15FN2O4 — CID 76993167

IUPAC4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C14H15FN2O4/c1-6(7(2)14(20)21)13(19)17-11-5-9(12(16)18)4-10(15)8(11)3/h4-5H,1-3H3,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyKCYWHKZFROUAEW-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.59
Rot. Bonds4

About 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993167) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993167
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C14H15FN2O4/c1-6(7(2)14(20)21)13(19)17-11-5-9(12(16)18)4-10(15)8(11)3/h4-5H,1-3H3,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyKCYWHKZFROUAEW-UHFFFAOYSA-N
XLogP1.59
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-formamido-4-methylbenzamide
CID 64992744
5-(5-carbamoyl-3-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 60940811
3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 103928965
(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169446
3-(1,1-difluoropropan-2-ylamino)-5-fluoro-4-methylbenzamide
CID 102868880
3-fluoro-5-[(3-fluorobenzoyl)amino]-4-methylbenzamide
CID 86992287
3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide
CID 43713943
3-(cyclopentylamino)-5-fluoro-4-methylbenzamide
CID 43735724
3-[(2-amino-4-methylpentanoyl)amino]-5-fluoro-4-methylbenzamide
CID 43713949
3-[[2-(cyclopropylamino)acetyl]amino]-5-fluoro-4-methylbenzamide
CID 54924427
4-(5-bromo-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991537
5-[(5-carbamoyl-3-fluoro-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611958

Frequently Asked Questions

What is the IUPAC name of 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993167) is 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1cc(C(N)=O)cc(F)c1C.
What is the InChIKey of 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KCYWHKZFROUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-6(7(2)14(20)21)13(19)17-11-5-9(12(16)18)4-10(15)8(11)3/h4-5H,1-3H3,(H2,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 294.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-carbamoyl-3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).