1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione

C13H12FNO3 — CID 62023260

IUPAC1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CC(=O)c2cccc(F)c2)C1=O
InChIInChI=1S/C13H12FNO3/c1-8-5-12(17)15(13(8)18)7-11(16)9-3-2-4-10(14)6-9/h2-4,6,8H,5,7H2,1H3
InChIKeySMCDBECYWIGVLT-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.40
Rot. Bonds3

About 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione

1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 62023260) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID62023260
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CC(=O)c2cccc(F)c2)C1=O
InChIInChI=1S/C13H12FNO3/c1-8-5-12(17)15(13(8)18)7-11(16)9-3-2-4-10(14)6-9/h2-4,6,8H,5,7H2,1H3
InChIKeySMCDBECYWIGVLT-UHFFFAOYSA-N
XLogP1.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62023455
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 55136659
3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
CID 113382313
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62023077
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazine-2,6-dione
CID 66083375
2-[4-(dimethylamino)piperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 43797315
3-(3,4-dimethylpyrrolidin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 79183544
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62025100
4-[2-(3-fluorophenyl)-2-oxoethyl]morpholin-3-one
CID 79468395
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62024381
3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62024519
1-(3-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62024778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione (CID 62023260) is 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CC(=O)c2cccc(F)c2)C1=O.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is SMCDBECYWIGVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-5-12(17)15(13(8)18)7-11(16)9-3-2-4-10(14)6-9/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 249.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 62023260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).