3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione

C12H12N2O4 — CID 61211147

IUPAC3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2cccc3c2OCO3)C(=O)N1
InChIInChI=1S/C12H12N2O4/c15-10-4-8(12(16)14-10)13-5-7-2-1-3-9-11(7)18-6-17-9/h1-3,8,13H,4-6H2,(H,14,15,16)
InChIKeyMUQMBTLNKBADNE-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.08
Rot. Bonds3

About 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione

3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione (PubChem CID 61211147) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione
PubChem CID61211147
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2cccc3c2OCO3)C(=O)N1
InChIInChI=1S/C12H12N2O4/c15-10-4-8(12(16)14-10)13-5-7-2-1-3-9-11(7)18-6-17-9/h1-3,8,13H,4-6H2,(H,14,15,16)
InChIKeyMUQMBTLNKBADNE-UHFFFAOYSA-N
XLogP-0.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2853693
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-5-oxoprolinamide
CID 3680143
Agn-PC-0kcayg
CID 4244779
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)amine
CID 11277009
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2415597
3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2859698
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 3239336
1-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-methyl-5-oxoprolinamide
CID 3239736
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3462314
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexyl-5-oxoprolinamide
CID 5002857
(2S)-N-[3-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2,3-dioxo-propyl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-N',N'-dimethyl-butanediamide
CID 10722350
3-[2-(2,2-Diallylpyrrolidin-1-yl)-2-oxoethyl]-4-(2,3-dimethoxybenzyl)piperazin-2-one
CID 16189918

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione (CID 61211147) is 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione is O=C1CC(NCc2cccc3c2OCO3)C(=O)N1.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione?
The InChIKey is MUQMBTLNKBADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10-4-8(12(16)14-10)13-5-7-2-1-3-9-11(7)18-6-17-9/h1-3,8,13H,4-6H2,(H,14,15,16).
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione has a molecular weight of 248.24 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 61211147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).