methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase ID: 44435
• Molecular Formular: C15H20FNO3
• Molecular Mass: 281.3226032
• Monoisotopic Mass: 281.14272173
• SMILES: N1(C(CC(C1c1c(F)cccc1)CO)(C(=O)OC)C)C
• Canonical SMILES: OCC1CC(N(C1c1ccccc1F)C)(C)C(=O)OC
• InChI: InChI=1S/C15H20FNO3/c1-15(14(19)20-3)8-10(9-18)13(17(15)2)11-6-4-5-7-12(11)16/h4-7,10,13,18H,8-9H2,1-3H3
• InChIKey: ZMRSHGSKTLXEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-1,2-dimethylpyrrolidine-2-carboxylate
• Synonyms: Methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-1,2-dimethyl-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD09027167
• PubChem SID: 162049198
• PubChem CID: 18526281

CALCULATED PROPERTIES

• Acid pKa: 15.406657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.793201
• LogD (pH = 7.4): 1.7181256
• Log P: 1.7613596
• Molar Refractivity: 73.6421 cm^3
• Polarizability: 28.76975 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%