(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate

C13H14FNO3 — CID 75494429

IUPAC(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
SMILESCc1cc(F)cc(C(=O)OCC2CCC(=O)N2)c1
InChIInChI=1S/C13H14FNO3/c1-8-4-9(6-10(14)5-8)13(17)18-7-11-2-3-12(16)15-11/h4-6,11H,2-3,7H2,1H3,(H,15,16)
InChIKeyUYEXWTHPJAXOOP-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.57
Rot. Bonds3

About (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate

(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate (PubChem CID 75494429) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate.

Molecular Properties

Compound Name(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
PubChem CID75494429
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
SMILESCc1cc(F)cc(C(=O)OCC2CCC(=O)N2)c1
InChIInChI=1S/C13H14FNO3/c1-8-4-9(6-10(14)5-8)13(17)18-7-11-2-3-12(16)15-11/h4-6,11H,2-3,7H2,1H3,(H,15,16)
InChIKeyUYEXWTHPJAXOOP-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate?
The IUPAC name of (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate (CID 75494429) is (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate.
What is the SMILES notation for (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate?
The canonical SMILES for (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate is Cc1cc(F)cc(C(=O)OCC2CCC(=O)N2)c1.
What is the InChIKey of (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate?
The InChIKey is UYEXWTHPJAXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-4-9(6-10(14)5-8)13(17)18-7-11-2-3-12(16)15-11/h4-6,11H,2-3,7H2,1H3,(H,15,16).
What are the key properties of (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate?
(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate has a molecular weight of 251.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate is sourced from PubChem (CID 75494429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).