5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one

C16H21NO2 — CID 115275583

IUPAC5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one
SMILESCc1cccc(CCC(=O)N2CC(=O)CC2(C)C)c1
InChIInChI=1S/C16H21NO2/c1-12-5-4-6-13(9-12)7-8-15(19)17-11-14(18)10-16(17,2)3/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyFWNFFJJNYULUJX-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.51
Rot. Bonds3

About 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one

5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one (PubChem CID 115275583) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one
PubChem CID115275583
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one
SMILESCc1cccc(CCC(=O)N2CC(=O)CC2(C)C)c1
InChIInChI=1S/C16H21NO2/c1-12-5-4-6-13(9-12)7-8-15(19)17-11-14(18)10-16(17,2)3/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyFWNFFJJNYULUJX-UHFFFAOYSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-one
CID 115269061
1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one
CID 115275581
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
3-methyl-4-[3-(3-methylphenyl)propanoyl]piperazine-2,6-dione
CID 66062306
4-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-4-carboxylic acid
CID 63123391
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 103727453
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 120818633
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110799442
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one (CID 115275583) is 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one is Cc1cccc(CCC(=O)N2CC(=O)CC2(C)C)c1.
What is the InChIKey of 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one?
The InChIKey is FWNFFJJNYULUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-5-4-6-13(9-12)7-8-15(19)17-11-14(18)10-16(17,2)3/h4-6,9H,7-8,10-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one?
5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one is sourced from PubChem (CID 115275583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).