1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H12FNO4 — CID 168690536

IUPAC1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)c1cc(F)ccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H12FNO4/c1-7(16)10-5-9(14)2-3-11(10)15-6-8(13(18)19)4-12(15)17/h2-3,5,8H,4,6H2,1H3,(H,18,19)
InChIKeyILKLUIJFMXUQED-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.47
Rot. Bonds3

About 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690536) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690536
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)c1cc(F)ccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H12FNO4/c1-7(16)10-5-9(14)2-3-11(10)15-6-8(13(18)19)4-12(15)17/h2-3,5,8H,4,6H2,1H3,(H,18,19)
InChIKeyILKLUIJFMXUQED-UHFFFAOYSA-N
XLogP1.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691708
N-(2-acetylphenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42957217
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690835
(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
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690536) is 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is CC(=O)c1cc(F)ccc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ILKLUIJFMXUQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-7(16)10-5-9(14)2-3-11(10)15-6-8(13(18)19)4-12(15)17/h2-3,5,8H,4,6H2,1H3,(H,18,19).
What are the key properties of 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).