1-(trichloroacetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 45687
• Molecular Formular: C7H8Cl3NO3
• Molecular Mass: 260.50232
• Monoisotopic Mass: 258.95697616
• SMILES: N1(C(=O)C(Cl)(Cl)Cl)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H8Cl3NO3/c8-7(9,10)6(14)11-3-1-2-4(11)5(12)13/h4H,1-3H2,(H,12,13)
• InChIKey: AFWGLZGDOZZTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trichloroacetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(trichloroacetyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2,2,2-Trichloroacetyl)proline

Database IDs

• MDL Number: MFCD13559722
• PubChem SID: 162050450
• PubChem CID: 53407653

CALCULATED PROPERTIES

• Acid pKa: 3.1419277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0664593
• LogD (pH = 7.4): -2.1899219
• Log P: 1.2651893
• Molar Refractivity: 53.1448 cm^3
• Polarizability: 20.57403 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false