4-hydroxy-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 263670
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H15NO4/c18-13-8-14(16(20)21)17(9-13)15(19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-14,18H,8-9H2,(H,20,21)
• InChIKey: LQDDENQFPNDGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-hydroxy-1-(naphthalen-2-ylcarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09045862
• PubChem SID: 164319580
• PubChem CID: 16773506

CALCULATED PROPERTIES

• Acid pKa: 3.7582424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53379035
• LogD (pH = 7.4): -2.0723126
• Log P: 1.2087544
• Molar Refractivity: 76.0688 cm^3
• Polarizability: 30.272291 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%