1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 266970
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13NO5/c15-12(14-5-1-2-9(14)13(16)17)8-3-4-10-11(6-8)19-7-18-10/h3-4,6,9H,1-2,5,7H2,(H,16,17)
• InChIKey: PTNAENHSKZUBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2H-1,3-benzodioxol-5-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09050078
• PubChem SID: 164322880
• PubChem CID: 16777617

CALCULATED PROPERTIES

• Acid pKa: 3.0932918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3867049
• LogD (pH = 7.4): -2.4722135
• Log P: 0.99020875
• Molar Refractivity: 64.0676 cm^3
• Polarizability: 24.743547 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%