1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one

C17H23NO2 — CID 104512179

IUPAC1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(C(=O)CN2CC(C(C)C)CC2=O)cc1C
InChIInChI=1S/C17H23NO2/c1-11(2)15-8-17(20)18(9-15)10-16(19)14-6-5-12(3)13(4)7-14/h5-7,11,15H,8-10H2,1-4H3
InChIKeyHLSZWAXYQFSPGX-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds4

About 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one

1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512179) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512179
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(C(=O)CN2CC(C(C)C)CC2=O)cc1C
InChIInChI=1S/C17H23NO2/c1-11(2)15-8-17(20)18(9-15)10-16(19)14-6-5-12(3)13(4)7-14/h5-7,11,15H,8-10H2,1-4H3
InChIKeyHLSZWAXYQFSPGX-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
N-(5-amino-2-methylphenyl)-2-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)acetamide
CID 104510900
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512195
4-methyl-1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
CID 63102645
1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511965
1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
4-[2-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 104511173
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62022879
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857026
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512179) is 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one is Cc1ccc(C(=O)CN2CC(C(C)C)CC2=O)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is HLSZWAXYQFSPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(2)15-8-17(20)18(9-15)10-16(19)14-6-5-12(3)13(4)7-14/h5-7,11,15H,8-10H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one?
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 273.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).