1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 263069
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)COc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)N1CC(CC1C(=O)O)O
• InChI: InChI=1S/C15H19NO5/c1-2-10-3-5-12(6-4-10)21-9-14(18)16-8-11(17)7-13(16)15(19)20/h3-6,11,13,17H,2,7-9H2,1H3,(H,19,20)
• InChIKey: DURUOLSKSKPYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13195958
• PubChem SID: 164318979
• PubChem CID: 43356973

CALCULATED PROPERTIES

• Acid pKa: 3.5564606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.097336
• LogD (pH = 7.4): -2.5177457
• Log P: 0.8399969
• Molar Refractivity: 74.5524 cm^3
• Polarizability: 29.18427 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%