(3R,4S)-4-phenylpyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 288566
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: O=C([C@H]1CNC[C@@H]1c1ccccc1)O.Cl
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccccc1.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)10-7-12-6-9(10)8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10+;/m1./s1
• InChIKey: UDMOMQDXMDMSAV-UXQCFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-phenylpyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3R,4S)-4-phenylpyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: trans-4-Phenylpyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 1049755-65-8
• PubChem SID: 180674097
• PubChem CID: 51051666

CALCULATED PROPERTIES

• Acid pKa: 3.6741288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3864498
• LogD (pH = 7.4): -1.3813043
• Log P: -1.3813304
• Molar Refractivity: 52.8869 cm^3
• Polarizability: 20.840927 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%