1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C13H15NO4 — CID 168662057

IUPAC1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(=O)c1cccc(N2CC(CO)CC2=O)c1O
InChIInChI=1S/C13H15NO4/c1-8(16)10-3-2-4-11(13(10)18)14-6-9(7-15)5-12(14)17/h2-4,9,15,18H,5-7H2,1H3
InChIKeyJOGHCJGKNKAQSH-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.94
Rot. Bonds3

About 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168662057) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168662057
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(=O)c1cccc(N2CC(CO)CC2=O)c1O
InChIInChI=1S/C13H15NO4/c1-8(16)10-3-2-4-11(13(10)18)14-6-9(7-15)5-12(14)17/h2-4,9,15,18H,5-7H2,1H3
InChIKeyJOGHCJGKNKAQSH-UHFFFAOYSA-N
XLogP0.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

S-[[1-(3-acetyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666405
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168662246
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzohydrazide
CID 168663727
4-(hydroxymethyl)-1-(2-methylsulfonylphenyl)pyrrolidin-2-one
CID 168662518
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
1-(5-acetyl-2-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662051
1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664142
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
ethyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]phenyl]acetate
CID 168662122
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 168661998

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168662057) is 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is CC(=O)c1cccc(N2CC(CO)CC2=O)c1O.
What is the InChIKey of 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is JOGHCJGKNKAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(16)10-3-2-4-11(13(10)18)14-6-9(7-15)5-12(14)17/h2-4,9,15,18H,5-7H2,1H3.
What are the key properties of 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168662057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).