3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 244052
• Molecular Formular: C6H9F2NO3
• Molecular Mass: 181.1373664
• Monoisotopic Mass: 181.05504959
• SMILES: OC(=O)C1NCCC1(O)C(F)F
• Canonical SMILES: OC(=O)C1NCCC1(O)C(F)F
• InChI: InChI=1S/C6H9F2NO3/c7-5(8)6(12)1-2-9-3(6)4(10)11/h3,5,9,12H,1-2H2,(H,10,11)
• InChIKey: LORXVIBGDGJIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD22628433
• PubChem SID: 164299962
• PubChem CID: 71757400

CALCULATED PROPERTIES

• Acid pKa: 1.4368334
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3261964
• LogD (pH = 7.4): -3.3273165
• Log P: -3.326207
• Molar Refractivity: 33.8322 cm^3
• Polarizability: 13.591798 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.848

Product Information

• Purity: null%