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

• ChemBase ID: 288584
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: O=C([C@H]1CNC[C@@H]1c1ccc(OC)cc1)O.Cl
• Canonical SMILES: COc1ccc(cc1)[C@H]1CNC[C@@H]1C(=O)O.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-16-9-4-2-8(3-5-9)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m1./s1
• InChIKey: XNGVHGXCWZSSEN-DHXVBOOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3R,4S)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: trans-4-(4-Methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 1049978-93-9
• PubChem SID: 180674115
• PubChem CID: 53484887

CALCULATED PROPERTIES

• Acid pKa: 3.349454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5413383
• LogD (pH = 7.4): -1.5389582
• Log P: -1.5389292
• Molar Refractivity: 59.3501 cm^3
• Polarizability: 23.36818 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%