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

• ChemBase ID: 263219
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H17NO3/c19-16(18-9-3-6-15(18)17(20)21)11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,20,21)
• InChIKey: XBESKXQSWXHBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802523
• PubChem SID: 164319129
• PubChem CID: 20115795

CALCULATED PROPERTIES

• Acid pKa: 4.009434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8361909
• LogD (pH = 7.4): -0.8170165
• Log P: 2.3366175
• Molar Refractivity: 78.8023 cm^3
• Polarizability: 31.707481 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%