5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one

C13H15NO3 — CID 104687362

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
SMILESCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1
InChIInChI=1S/C13H15NO3/c1-13(5-4-12(15)14-13)7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyLMWAYTJKDKXUEA-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.63
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one

5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one (PubChem CID 104687362) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
PubChem CID104687362
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
SMILESCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1
InChIInChI=1S/C13H15NO3/c1-13(5-4-12(15)14-13)7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyLMWAYTJKDKXUEA-UHFFFAOYSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565
5-[(3-chlorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 104687299
5-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 104687321
5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
CID 113441337
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
3-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 31577649
5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one
CID 104687361
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
(5S,10S)-9-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-1,9-diazaspiro[4.5]decan-2-one
CID 97386039
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
(5S,10R)-9-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-1,9-diazaspiro[4.5]decan-2-one
CID 97392428
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659310

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one (CID 104687362) is 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one is CC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one?
The InChIKey is LMWAYTJKDKXUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(5-4-12(15)14-13)7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one?
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 104687362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).