4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one

C14H17NO3 — CID 66109327

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
SMILESCC1(CCc2ccc3c(c2)OCO3)CNC(=O)C1
InChIInChI=1S/C14H17NO3/c1-14(7-13(16)15-8-14)5-4-10-2-3-11-12(6-10)18-9-17-11/h2-3,6H,4-5,7-9H2,1H3,(H,15,16)
InChIKeyPRKOJKMVXICHNK-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.87
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one

4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one (PubChem CID 66109327) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
PubChem CID66109327
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
SMILESCC1(CCc2ccc3c(c2)OCO3)CNC(=O)C1
InChIInChI=1S/C14H17NO3/c1-14(7-13(16)15-8-14)5-4-10-2-3-11-12(6-10)18-9-17-11/h2-3,6H,4-5,7-9H2,1H3,(H,15,16)
InChIKeyPRKOJKMVXICHNK-UHFFFAOYSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 2920345
5-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-1,4-dihydroimidazol-2-amine
CID 79510222
2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 123688422
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione
CID 77039971
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 51106618
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one (CID 66109327) is 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one is CC1(CCc2ccc3c(c2)OCO3)CNC(=O)C1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one?
The InChIKey is PRKOJKMVXICHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(7-13(16)15-8-14)5-4-10-2-3-11-12(6-10)18-9-17-11/h2-3,6H,4-5,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one?
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one has a molecular weight of 247.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 66109327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).