(3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 246152
• Molecular Formular: C11H13ClFNO2
• Molecular Mass: 245.6778232
• Monoisotopic Mass: 245.06188456
• SMILES: [C@@H]1(C(=O)O)[C@@H](c2ccc(cc2)F)CNC1.Cl
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H12FNO2.ClH/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10+;/m1./s1
• InChIKey: ABOVCUXVEBGHCL-UXQCFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: (+/-)-trans-4-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride; (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 1330750-50-9
• MDL Number: MFCD06659259
• PubChem SID: 164302062
• PubChem CID: 56777114

CALCULATED PROPERTIES

• Acid pKa: 3.205959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2402563
• LogD (pH = 7.4): -1.2385896
• Log P: -1.2385409
• Molar Refractivity: 53.1033 cm^3
• Polarizability: 20.544619 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%; 95+%