(3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 800210
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N1C[C@H]([C@@H](C1)c1cc(cc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1)OC)[C@@H]1CNC[C@H]1C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-17-9-3-8(4-10(5-9)18-2)11-6-14-7-12(11)13(15)16/h3-5,11-12,14H,6-7H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
• InChIKey: FBFGHGLKHHVFCD-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1049980-13-3

CALCULATED PROPERTIES

• Acid pKa: 3.118546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6979698
• LogD (pH = 7.4): -1.6966465
• Log P: -1.696582
• Molar Refractivity: 65.8133 cm^3
• Polarizability: 25.904716 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee