3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid

C11H11FN2O4 — CID 114897829

IUPAC3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C11H11FN2O4/c1-5(11(17)18)10(16)14-6-2-3-8(12)7(4-6)9(13)15/h2-5H,1H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyXYVKIBWOSUVDPT-UHFFFAOYSA-N
MW254.22 g/mol
LogP0.58
Rot. Bonds4

About 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid

3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114897829) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114897829
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C11H11FN2O4/c1-5(11(17)18)10(16)14-6-2-3-8(12)7(4-6)9(13)15/h2-5H,1H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyXYVKIBWOSUVDPT-UHFFFAOYSA-N
XLogP0.58
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-aminopropanoylamino)-2-fluorobenzamide
CID 43706569
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
CID 61180405
5-[(2-amino-3-methylbutanoyl)amino]-2-fluorobenzamide
CID 43706561
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
5-[(2-amino-2-phenylacetyl)amino]-2-fluorobenzamide
CID 43706567
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
5-[[(2S)-2-aminopentanoyl]amino]-2-fluorobenzamide
CID 107568539
5-[(6-amino-2-methylheptanoyl)amino]-2-fluorobenzamide
CID 65290752
5-[2-(azetidin-3-yl)propanoylamino]-2-fluorobenzamide
CID 116675472
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654
5-(3-aminobutanoylamino)-2-fluorobenzamide
CID 60837810

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid (CID 114897829) is 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is XYVKIBWOSUVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-5(11(17)18)10(16)14-6-2-3-8(12)7(4-6)9(13)15/h2-5H,1H3,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid?
3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 254.22 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamoyl-4-fluoroanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).