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

• ChemBase ID: 44439
• Molecular Formular: C15H19Cl2NO3
• Molecular Mass: 332.22226
• Monoisotopic Mass: 331.07419883
• SMILES: N1(C(CC(C1c1c(cc(cc1)Cl)Cl)CO)(C(=O)OC)C)C
• Canonical SMILES: OCC1CC(N(C1c1ccc(cc1Cl)Cl)C)(C)C(=O)OC
• InChI: InChI=1S/C15H19Cl2NO3/c1-15(14(20)21-3)7-9(8-19)13(18(15)2)11-5-4-10(16)6-12(11)17/h4-6,9,13,19H,7-8H2,1-3H3
• InChIKey: PGGNJUFXKPAEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027171
• PubChem SID: 162049202
• PubChem CID: 18526280

CALCULATED PROPERTIES

• Acid pKa: 15.40673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5288103
• LogD (pH = 7.4): 2.8213887
• Log P: 2.826747
• Molar Refractivity: 83.0353 cm^3
• Polarizability: 32.880283 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%