1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C12H12FNO4 — CID 168691551

IUPAC1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2c(F)cccc2CO)C1
InChIInChI=1S/C12H12FNO4/c13-9-3-1-2-7(6-15)11(9)14-5-8(12(17)18)4-10(14)16/h1-3,8,15H,4-6H2,(H,17,18)
InChIKeyNOKUAEDVSFHOGV-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.76
Rot. Bonds3

About 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691551) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691551
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2c(F)cccc2CO)C1
InChIInChI=1S/C12H12FNO4/c13-9-3-1-2-7(6-15)11(9)14-5-8(12(17)18)4-10(14)16/h1-3,8,15H,4-6H2,(H,17,18)
InChIKeyNOKUAEDVSFHOGV-UHFFFAOYSA-N
XLogP0.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691708
1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691423
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
1-(2,6-difluorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113192285
4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
CID 113192284
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
N-benzyl-1-(2,6-difluorophenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113192275
N-benzyl-1-(2,6-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113192236
1-(2-chloro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691617
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
CID 168688327

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691551) is 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2c(F)cccc2CO)C1.
What is the InChIKey of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NOKUAEDVSFHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-9-3-1-2-7(6-15)11(9)14-5-8(12(17)18)4-10(14)16/h1-3,8,15H,4-6H2,(H,17,18).
What are the key properties of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).