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

• ChemBase ID: 800162
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N1C[C@H]([C@@H](C1)c1cc(ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CNC[C@H]1C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-16-9-4-2-3-8(5-9)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
• InChIKey: DPBJZZNRRNSKIH-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937692-64-3

CALCULATED PROPERTIES

• Acid pKa: 3.3505285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5413435
• LogD (pH = 7.4): -1.5389683
• Log P: -1.5389327
• Molar Refractivity: 59.3501 cm^3
• Polarizability: 23.368204 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee