1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one

C14H19NO3 — CID 117018058

IUPAC1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one
SMILESCOc1ccc(OC)c(N2CC(=O)CC2(C)C)c1
InChIInChI=1S/C14H19NO3/c1-14(2)8-10(16)9-15(14)12-7-11(17-3)5-6-13(12)18-4/h5-7H,8-9H2,1-4H3
InChIKeyXESJREAUIGXBTJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.26
Rot. Bonds3

About 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one

1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 117018058) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one
PubChem CID117018058
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one
SMILESCOc1ccc(OC)c(N2CC(=O)CC2(C)C)c1
InChIInChI=1S/C14H19NO3/c1-14(2)8-10(16)9-15(14)12-7-11(17-3)5-6-13(12)18-4/h5-7H,8-9H2,1-4H3
InChIKeyXESJREAUIGXBTJ-UHFFFAOYSA-N
XLogP2.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-6,6-dimethylpiperidin-3-one
CID 117020960
1-(2,5-dimethoxyphenyl)imidazolidine-2,4-dione
CID 4770213
1-(2,5-dimethoxyphenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018248
4-(2,5-dimethoxyphenyl)-6,6-dimethylpiperazin-2-one
CID 117023988
(1R,2R,6R,7R)-4-(2,5-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98762580
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225
2-(2,5-dimethoxyphenyl)-2-methyl-4-oxoazetidine-1-sulfonyl chloride
CID 64667055
4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione
CID 82133552
6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 23052978
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
5-amino-2-(2,5-dimethoxyphenyl)-4H-pyrazol-3-one
CID 82389502

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one (CID 117018058) is 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one is COc1ccc(OC)c(N2CC(=O)CC2(C)C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is XESJREAUIGXBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2)8-10(16)9-15(14)12-7-11(17-3)5-6-13(12)18-4/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one?
1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 249.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 117018058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).