5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid

C11H11FN2O3 — CID 91321558

IUPAC5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)c(F)c(N2CCCC2=O)c1
InChIInChI=1S/C11H11FN2O3/c12-10-7(11(16)17)4-6(13)5-8(10)14-3-1-2-9(14)15/h4-5H,1-3,13H2,(H,16,17)
InChIKeyZKJNBHAXHKMBIZ-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.23
Rot. Bonds2

About 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid

5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 91321558) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID91321558
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)c(F)c(N2CCCC2=O)c1
InChIInChI=1S/C11H11FN2O3/c12-10-7(11(16)17)4-6(13)5-8(10)14-3-1-2-9(14)15/h4-5H,1-3,13H2,(H,16,17)
InChIKeyZKJNBHAXHKMBIZ-UHFFFAOYSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid (CID 91321558) is 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid is Nc1cc(C(=O)O)c(F)c(N2CCCC2=O)c1.
What is the InChIKey of 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is ZKJNBHAXHKMBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c12-10-7(11(16)17)4-6(13)5-8(10)14-3-1-2-9(14)15/h4-5H,1-3,13H2,(H,16,17).
What are the key properties of 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid?
5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 91321558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).