(3S,4R)-4-(naphthalen-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 800138
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N1C[C@H]([C@@H](C1)c1ccc2c(cccc2)c1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H15NO2/c17-15(18)14-9-16-8-13(14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-14,16H,8-9H2,(H,17,18)/t13-,14+/m0/s1
• InChIKey: FXFJYUXPFQIPNN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(naphthalen-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(naphthalen-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4R)-4-(naphthalen-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1049978-40-6

CALCULATED PROPERTIES

• Acid pKa: 3.8081214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.398865
• LogD (pH = 7.4): -0.39184776
• Log P: -0.39190432
• Molar Refractivity: 69.3371 cm^3
• Polarizability: 28.372252 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee