1-(ethoxycarbonyl)-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 277101
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: N1(C(c2oc(cc2)C)CCC1C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C(CCC1c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-3-18-13(17)14-9(5-6-10(14)12(15)16)11-7-4-8(2)19-11/h4,7,9-10H,3,5-6H2,1-2H3,(H,15,16)
• InChIKey: QYRVZFXAMIYZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(ethoxycarbonyl)-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19686320
• PubChem SID: 164333011
• PubChem CID: 54594490

CALCULATED PROPERTIES

• Acid pKa: 4.020582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.043216497
• LogD (pH = 7.4): -1.6141977
• Log P: 1.5329481
• Molar Refractivity: 65.8258 cm^3
• Polarizability: 25.501923 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%