3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one

C16H20FNO2 — CID 58286902

IUPAC3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(CC(=O)C2CCN(C)C2=O)cc1F
InChIInChI=1S/C16H20FNO2/c1-10(2)12-5-4-11(8-14(12)17)9-15(19)13-6-7-18(3)16(13)20/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyBJGNYLSKXIHRSJ-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.54
Rot. Bonds4

About 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one

3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one (PubChem CID 58286902) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one
PubChem CID58286902
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(CC(=O)C2CCN(C)C2=O)cc1F
InChIInChI=1S/C16H20FNO2/c1-10(2)12-5-4-11(8-14(12)17)9-15(19)13-6-7-18(3)16(13)20/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyBJGNYLSKXIHRSJ-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Phensuximide
CID 6839
3-(4-Methylbenzyl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2942279
N-ethyl-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-methylcyclobutane-1-carboxamide
CID 16119587
2-(2,6-Difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 119099081
1-Methyl-4-phenylpyrrolidin-2-one
CID 12448963
(4R)-1-methyl-4-phenylpyrrolidin-2-one
CID 89763096
4-Phenyl-1-[5-(pyrrolidine-1-carbonyl)-cyclopent-1-enyl]-butan-1-one
CID 11186021
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 15130813
3-(4-Cyclohexylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 155544705
3-(4-Phenylcyclohexyl)-1-pyrrolidin-1-ylpropan-1-one
CID 155568969
(4-fluorophenyl)[1-methyl-4-(4-methylphenyl)tetrahydro-1H-pyrrol-3-yl]methanone
CID 3265034
(3R)-1-methyl-3-phenylpyrrolidine-2,5-dione
CID 6604215

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one (CID 58286902) is 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one is CC(C)c1ccc(CC(=O)C2CCN(C)C2=O)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one?
The InChIKey is BJGNYLSKXIHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-10(2)12-5-4-11(8-14(12)17)9-15(19)13-6-7-18(3)16(13)20/h4-5,8,10,13H,6-7,9H2,1-3H3.
What are the key properties of 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one?
3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one has a molecular weight of 277.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 58286902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).