2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid

C13H14FNO4 — CID 118454467

IUPAC2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)O)cc2O)C1
InChIInChI=1S/C13H14FNO4/c1-7-2-12(17)15(5-7)6-8-3-10(14)9(13(18)19)4-11(8)16/h3-4,7,16H,2,5-6H2,1H3,(H,18,19)
InChIKeyMQPCNBHKGRTQTB-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.60
Rot. Bonds3

About 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid

2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 118454467) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID118454467
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)O)cc2O)C1
InChIInChI=1S/C13H14FNO4/c1-7-2-12(17)15(5-7)6-8-3-10(14)9(13(18)19)4-11(8)16/h3-4,7,16H,2,5-6H2,1H3,(H,18,19)
InChIKeyMQPCNBHKGRTQTB-UHFFFAOYSA-N
XLogP1.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 118454467) is 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid is CC1CC(=O)N(Cc2cc(F)c(C(=O)O)cc2O)C1.
What is the InChIKey of 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is MQPCNBHKGRTQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-7-2-12(17)15(5-7)6-8-3-10(14)9(13(18)19)4-11(8)16/h3-4,7,16H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 118454467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).