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

• ChemBase ID: 800198
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N1C[C@H]([C@@H](C1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1CNC[C@H]1C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-17-11-4-3-8(5-12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m0/s1
• InChIKey: ZBPIXKKRVLZQIU-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049980-11-1

CALCULATED PROPERTIES

• Acid pKa: 3.1329536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6980206
• LogD (pH = 7.4): -1.696634
• Log P: -1.6965789
• Molar Refractivity: 65.8133 cm^3
• Polarizability: 25.906158 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee