1-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 71696
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(CC(CC1=O)C(=O)O)Cc1ccc2c(c1)OCO2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13NO5/c15-12-4-9(13(16)17)6-14(12)5-8-1-2-10-11(3-8)19-7-18-10/h1-3,9H,4-7H2,(H,16,17)
• InChIKey: QPPHUXXOFJHSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1,3-Benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(benzo[d][1,3]dioxol-5-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162103730
• PubChem CID: 2742111

CALCULATED PROPERTIES

• Acid pKa: 3.5562959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5670685
• LogD (pH = 7.4): -2.9873717
• Log P: 0.3704253
• Molar Refractivity: 63.62 cm^3
• Polarizability: 24.944693 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT