2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid

C15H16FNO4 — CID 60829504

IUPAC2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
SMILESCC(C)C1(C)CC(=O)N(c2ccc(F)c(C(=O)O)c2)C1=O
InChIInChI=1S/C15H16FNO4/c1-8(2)15(3)7-12(18)17(14(15)21)9-4-5-11(16)10(6-9)13(19)20/h4-6,8H,7H2,1-3H3,(H,19,20)
InChIKeyQVNZHOUIPWSASB-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.45
Rot. Bonds3

About 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid

2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 60829504) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
PubChem CID60829504
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
SMILESCC(C)C1(C)CC(=O)N(c2ccc(F)c(C(=O)O)c2)C1=O
InChIInChI=1S/C15H16FNO4/c1-8(2)15(3)7-12(18)17(14(15)21)9-4-5-11(16)10(6-9)13(19)20/h4-6,8H,7H2,1-3H3,(H,19,20)
InChIKeyQVNZHOUIPWSASB-UHFFFAOYSA-N
XLogP2.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid (CID 60829504) is 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid is CC(C)C1(C)CC(=O)N(c2ccc(F)c(C(=O)O)c2)C1=O.
What is the InChIKey of 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is QVNZHOUIPWSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-8(2)15(3)7-12(18)17(14(15)21)9-4-5-11(16)10(6-9)13(19)20/h4-6,8H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid?
2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 60829504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).