(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 800102
• Molecular Formular: C11H11Cl2NO2
• Molecular Mass: 260.11654
• Monoisotopic Mass: 259.01668396
• SMILES: N1C[C@H]([C@@H](C1)c1c(ccc(c1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C11H11Cl2NO2/c12-6-1-2-10(13)7(3-6)8-4-14-5-9(8)11(15)16/h1-3,8-9,14H,4-5H2,(H,15,16)/t8-,9+/m0/s1
• InChIKey: VKDXYQPZUWSCKU-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4R)-4-(2,5-dichlorophenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1049978-45-1

CALCULATED PROPERTIES

• Acid pKa: 2.8670747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17388524
• LogD (pH = 7.4): -0.17325951
• Log P: -0.17315221
• Molar Refractivity: 62.4965 cm^3
• Polarizability: 24.653662 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee