2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid

C12H13FN2O3 — CID 110491163

IUPAC2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H13FN2O3/c1-6(2)10(11(16)17)15-9-4-3-7(13)5-8(9)14-12(15)18/h3-6,10H,1-2H3,(H,14,18)(H,16,17)
InChIKeyHOLJCDIBKMKONW-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.75
Rot. Bonds3

About 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid

2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid (PubChem CID 110491163) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
PubChem CID110491163
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H13FN2O3/c1-6(2)10(11(16)17)15-9-4-3-7(13)5-8(9)14-12(15)18/h3-6,10H,1-2H3,(H,14,18)(H,16,17)
InChIKeyHOLJCDIBKMKONW-UHFFFAOYSA-N
XLogP1.75
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate
CID 110491164
1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106345749
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
6-fluoro-3-prop-1-en-2-yl-1H-benzimidazol-2-one
CID 18677024
2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid
CID 110491444
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(1-phenylethyl)acetamide
CID 113195349
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
CID 113092201
6-methyl-3-propan-2-yl-1H-benzimidazol-2-one
CID 67560212
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate
CID 14762819
methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
CID 135182945
3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784325
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
CID 45264297

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid (CID 110491163) is 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(=O)[nH]c2cc(F)ccc21.
What is the InChIKey of 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid?
The InChIKey is HOLJCDIBKMKONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-6(2)10(11(16)17)15-9-4-3-7(13)5-8(9)14-12(15)18/h3-6,10H,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid?
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid has a molecular weight of 252.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 110491163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).