1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one

C13H15NO4 — CID 117021935

IUPAC1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
SMILESCC1C(CO)CC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-8-9(6-15)4-13(16)14(8)10-2-3-11-12(5-10)18-7-17-11/h2-3,5,8-9,15H,4,6-7H2,1H3
InChIKeyWYDWEZPPMAVIFR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.15
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one

1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one (PubChem CID 117021935) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
PubChem CID117021935
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
SMILESCC1C(CO)CC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-8-9(6-15)4-13(16)14(8)10-2-3-11-12(5-10)18-7-17-11/h2-3,5,8-9,15H,4,6-7H2,1H3
InChIKeyWYDWEZPPMAVIFR-UHFFFAOYSA-N
XLogP1.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one
CID 117022552
1-(4-ethoxyphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021917
1-(2-tert-butylphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021896
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
CID 45041096
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609255
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 38589941
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one (CID 117021935) is 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one is CC1C(CO)CC(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
The InChIKey is WYDWEZPPMAVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-9(6-15)4-13(16)14(8)10-2-3-11-12(5-10)18-7-17-11/h2-3,5,8-9,15H,4,6-7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one?
1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 117021935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).