methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate

C12H13FN2O3 — CID 110491164

IUPACmethyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H13FN2O3/c1-3-9(11(16)18-2)15-10-5-4-7(13)6-8(10)14-12(15)17/h4-6,9H,3H2,1-2H3,(H,14,17)
InChIKeyCRNUVOUIQZNJFQ-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate

methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate (PubChem CID 110491164) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate
PubChem CID110491164
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1c(=O)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H13FN2O3/c1-3-9(11(16)18-2)15-10-5-4-7(13)6-8(10)14-12(15)17/h4-6,9H,3H2,1-2H3,(H,14,17)
InChIKeyCRNUVOUIQZNJFQ-UHFFFAOYSA-N
XLogP1.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
CID 110491163
methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
CID 135182945
2-(6,7-difluoro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 110491281
2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid
CID 110491444
6-fluoro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 54950554
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 113195452
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480287
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-3-methylbutanamide
CID 113092201
6-fluoro-3-prop-1-en-2-yl-1H-benzimidazol-2-one
CID 18677024
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
CID 68726339
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(1-phenylethyl)acetamide
CID 113195349

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate (CID 110491164) is methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate is CCC(C(=O)OC)n1c(=O)[nH]c2cc(F)ccc21.
What is the InChIKey of methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate?
The InChIKey is CRNUVOUIQZNJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-3-9(11(16)18-2)15-10-5-4-7(13)6-8(10)14-12(15)17/h4-6,9H,3H2,1-2H3,(H,14,17).
What are the key properties of methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate?
methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate has a molecular weight of 252.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate is sourced from PubChem (CID 110491164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).