(2R)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetic acid

• ChemBase ID: 119997
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](N1Cc2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H13NO3/c18-15-13-9-5-4-8-12(13)10-17(15)14(16(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1
• InChIKey: PNOHRUSRGMQJPS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetic acid
• IUPAC Traditional name: (R)-(1-oxo-3H-isoindol-2-yl)(phenyl)acetic acid
• Synonyms: (R)-2-(1-oxoisoindolin-2-yl)-2-phenylacetic acid

Database IDs

• PubChem SID: 162108249
• PubChem CID: 5308032

CALCULATED PROPERTIES

• Acid pKa: 3.560486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5034204
• LogD (pH = 7.4): -0.91954684
• Log P: 2.4368782
• Molar Refractivity: 73.9269 cm^3
• Polarizability: 28.055796 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true