4-hydroxy-1-[2-(naphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 262959
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H17NO4/c19-14-9-15(17(21)22)18(10-14)16(20)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,14-15,19H,8-10H2,(H,21,22)
• InChIKey: LMOVUMVXDNXUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[2-(naphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[2-(naphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: 4-hydroxy-1-[2-(naphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13195930
• PubChem SID: 164318869
• PubChem CID: 43822580

CALCULATED PROPERTIES

• Acid pKa: 3.8838472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43234846
• LogD (pH = 7.4): -2.0329418
• Log P: 1.1889198
• Molar Refractivity: 80.1202 cm^3
• Polarizability: 32.32402 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%