2-(2-fluorophenyl)-5-(methoxycarbonyl)-1,5-dimethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 44432
• Molecular Formular: C15H18FNO4
• Molecular Mass: 295.3061232
• Monoisotopic Mass: 295.12198628
• SMILES: N1(C(C(CC1(C(=O)OC)C)C(=O)O)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)C1(C)CC(C(N1C)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C15H18FNO4/c1-15(14(20)21-3)8-10(13(18)19)12(17(15)2)9-6-4-5-7-11(9)16/h4-7,10,12H,8H2,1-3H3,(H,18,19)
• InChIKey: CYFCBHQFWFNNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-5-(methoxycarbonyl)-1,5-dimethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)-5-(methoxycarbonyl)-1,5-dimethylpyrrolidine-3-carboxylic acid
• Synonyms: 2-(2-Fluorophenyl)-5-(methoxycarbonyl)-1,5-dimethyl-3-pyrrolidinecarboxylic acid; 1,5-Dimethyl-2-(2-fluorophenyl)-5-(methoxycarbonyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08689807
• PubChem SID: 162049195
• PubChem CID: 18526253

CALCULATED PROPERTIES

• Acid pKa: 3.2490814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35451275
• LogD (pH = 7.4): -0.9033074
• Log P: -0.34551558
• Molar Refractivity: 73.4265 cm^3
• Polarizability: 28.720787 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%