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

• ChemBase ID: 800042
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1C[C@H]([C@@H](C1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1cccc(c1)C
• InChI: InChI=1S/C12H15NO2/c1-8-3-2-4-9(5-8)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: UDNDGSKOCKZZPN-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049727-99-2

CALCULATED PROPERTIES

• Acid pKa: 3.7722611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.874361
• LogD (pH = 7.4): -0.8678878
• Log P: -0.86794347
• Molar Refractivity: 57.9281 cm^3
• Polarizability: 22.6047 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee