methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

• ChemBase ID: 25215
• Molecular Formular: C15H20FNO4
• Molecular Mass: 297.3220032
• Monoisotopic Mass: 297.13763635
• SMILES: N1C(c2c(ccc(c2)OC)F)C(CC1(C(=O)OC)C)CO
• Canonical SMILES: OCC1CC(NC1c1cc(OC)ccc1F)(C)C(=O)OC
• InChI: InChI=1S/C15H20FNO4/c1-15(14(19)21-3)7-9(8-18)13(17-15)11-6-10(20-2)4-5-12(11)16/h4-6,9,13,17-18H,7-8H2,1-3H3
• InChIKey: HNSCHFUJHKSHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate
• Synonyms: Methyl 5-(2-fluoro-5-methoxyphenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD09971907
• PubChem SID: 160988522
• PubChem CID: 46736075

CALCULATED PROPERTIES

• Acid pKa: 15.407052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6942897
• LogD (pH = 7.4): 1.2079079
• Log P: 1.2206403
• Molar Refractivity: 74.8106 cm^3
• Polarizability: 29.48444 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false