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

C13H13FN2O3 — CID 135182945

IUPACmethyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c(=O)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C13H13FN2O3/c1-19-12(17)7-4-9(5-7)16-11-3-2-8(14)6-10(11)15-13(16)18/h2-3,6-7,9H,4-5H2,1H3,(H,15,18)
InChIKeyYRFONEGPJGENKT-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.59
Rot. Bonds2

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

methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate (PubChem CID 135182945) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
PubChem CID135182945
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namemethyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c(=O)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C13H13FN2O3/c1-19-12(17)7-4-9(5-7)16-11-3-2-8(14)6-10(11)15-13(16)18/h2-3,6-7,9H,4-5H2,1H3,(H,15,18)
InChIKeyYRFONEGPJGENKT-UHFFFAOYSA-N
XLogP1.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 22380614
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 83415039
6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119771
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
4-fluoro-N-[2-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 44573689
methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate
CID 110491164
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate
CID 14762819
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
CID 45264297
6-fluoro-3-pyrrolidin-2-yl-1H-benzimidazol-2-one
CID 117207211
6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141196679
N-(4-chlorophenyl)-4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
CID 151969073
6-fluoro-3-[1-(3-methylpyrrolidin-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 70969353

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate (CID 135182945) is methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(n2c(=O)[nH]c3cc(F)ccc32)C1.
What is the InChIKey of methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate?
The InChIKey is YRFONEGPJGENKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-19-12(17)7-4-9(5-7)16-11-3-2-8(14)6-10(11)15-13(16)18/h2-3,6-7,9H,4-5H2,1H3,(H,15,18).
What are the key properties of methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate?
methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 135182945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).