methyl 5-(4-chlorophenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

• ChemBase ID: 25218
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: N1C(C(=O)OC)(CC(C1c1ccc(cc1)Cl)CO)C
• Canonical SMILES: OCC1CC(NC1c1ccc(cc1)Cl)(C)C(=O)OC
• InChI: InChI=1S/C14H18ClNO3/c1-14(13(18)19-2)7-10(8-17)12(16-14)9-3-5-11(15)6-4-9/h3-6,10,12,16-17H,7-8H2,1-2H3
• InChIKey: IZLPWNSRSORQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971910
• PubChem SID: 160988525
• PubChem CID: 46736078

CALCULATED PROPERTIES

• Acid pKa: 15.407201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7396175
• LogD (pH = 7.4): 1.7801375
• Log P: 1.8396543
• Molar Refractivity: 72.9358 cm^3
• Polarizability: 29.127295 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false