1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C12H12FNO4 — CID 168691708

IUPAC1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(F)cc2CO)C1
InChIInChI=1S/C12H12FNO4/c13-9-1-2-10(8(3-9)6-15)14-5-7(12(17)18)4-11(14)16/h1-3,7,15H,4-6H2,(H,17,18)
InChIKeyPNEXJHFERDQRRH-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.76
Rot. Bonds3

About 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691708) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691708
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(F)cc2CO)C1
InChIInChI=1S/C12H12FNO4/c13-9-1-2-10(8(3-9)6-15)14-5-7(12(17)18)4-11(14)16/h1-3,7,15H,4-6H2,(H,17,18)
InChIKeyPNEXJHFERDQRRH-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

Analyze 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690536
(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 100804800
1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691551
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693037
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691708) is 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(F)cc2CO)C1.
What is the InChIKey of 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PNEXJHFERDQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-9-1-2-10(8(3-9)6-15)14-5-7(12(17)18)4-11(14)16/h1-3,7,15H,4-6H2,(H,17,18).
What are the key properties of 1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-fluoro-2-(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-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).