2-(2,3-difluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 44426
• Molecular Formular: C14H15F2NO4
• Molecular Mass: 299.2700064
• Monoisotopic Mass: 299.09691441
• SMILES: N1(C(C(CC1C(=O)OC)C(=O)O)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)C1CC(C(N1C)c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C14H15F2NO4/c1-17-10(14(20)21-2)6-8(13(18)19)12(17)7-4-3-5-9(15)11(7)16/h3-5,8,10,12H,6H2,1-2H3,(H,18,19)
• InChIKey: LSMSYAWGQQYGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid
• Synonyms: 2-(2,3-Difluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid; 2-(2,3-Difluorophenyl)-5-(methoxycarbonyl)-1-methyl-3-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08064793
• PubChem SID: 162049189
• PubChem CID: 16413889

CALCULATED PROPERTIES

• Acid pKa: 3.2705622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14208701
• LogD (pH = 7.4): -1.3145565
• Log P: -0.03899009
• Molar Refractivity: 68.9296 cm^3
• Polarizability: 26.686237 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%