2-[(4-methoxyphenyl)[2-oxo-2-(pyrrolidin-1-yl)ethyl]amino]acetic acid

• ChemBase ID: 36376
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(N1CCCC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCCC1)CC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-21-13-6-4-12(5-7-13)17(11-15(19)20)10-14(18)16-8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,19,20)
• InChIKey: OJPVBWSDYHTWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)[2-oxo-2-(pyrrolidin-1-yl)ethyl]amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)[2-oxo-2-(pyrrolidin-1-yl)ethyl]amino]acetic acid
• Synonyms: [(4-Methoxyphenyl)(2-oxo-2-pyrrolidin-1-ylethyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027666
• PubChem SID: 160999683
• PubChem CID: 25220050

CALCULATED PROPERTIES

• Acid pKa: 4.1352696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45433518
• LogD (pH = 7.4): -2.1506455
• Log P: 0.92579204
• Molar Refractivity: 78.2756 cm^3
• Polarizability: 29.75468 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false