methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate

C13H12FNO4 — CID 113254616

IUPACmethyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCC2=O)cc1F
InChIInChI=1S/C13H12FNO4/c1-19-13(18)9-3-2-8(6-10(9)14)7-15-11(16)4-5-12(15)17/h2-3,6H,4-5,7H2,1H3
InChIKeyYHVOCTSTDWJQEL-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.26
Rot. Bonds3

About methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate

methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate (PubChem CID 113254616) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
PubChem CID113254616
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Namemethyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCC2=O)cc1F
InChIInChI=1S/C13H12FNO4/c1-19-13(18)9-3-2-8(6-10(9)14)7-15-11(16)4-5-12(15)17/h2-3,6H,4-5,7H2,1H3
InChIKeyYHVOCTSTDWJQEL-UHFFFAOYSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 2-fluoro-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 103749426
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
CID 113340195
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate (CID 113254616) is methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1F.
What is the InChIKey of methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is YHVOCTSTDWJQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-19-13(18)9-3-2-8(6-10(9)14)7-15-11(16)4-5-12(15)17/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate?
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 265.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 113254616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).