methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase ID: 44436
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(C(CC(C1c1ccc(cc1)C)CO)(C(=O)OC)C)C
• Canonical SMILES: OCC1CC(N(C1c1ccc(cc1)C)C)(C)C(=O)OC
• InChI: InChI=1S/C16H23NO3/c1-11-5-7-12(8-6-11)14-13(10-18)9-16(2,17(14)3)15(19)20-4/h5-8,13-14,18H,9-10H2,1-4H3
• InChIKey: VGRXFBWPNOFSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027168
• PubChem SID: 162049199
• PubChem CID: 18526282

CALCULATED PROPERTIES

• Acid pKa: 15.406804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27615312
• LogD (pH = 7.4): 1.8508234
• Log P: 2.132079
• Molar Refractivity: 78.4669 cm^3
• Polarizability: 30.843739 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%