1-benzyl 3-methyl pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 811743
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(CC(CC1)C(=O)OC)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c1-18-13(16)12-7-8-15(9-12)14(17)19-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: JZDIVDBVWXFEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl pyrrolidine-1,3-dicarboxylate
• Synonyms: 1-BENZYL 3-METHYL PYRROLIDINE-1,3-DICARBOXYLATE

Database IDs

• CAS Number: 188847-00-9

CALCULATED PROPERTIES

• Molar Refractivity: 68.8915 cm^3
• Polarizability: 27.023561 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6911715
• LogD (pH = 7.4): 1.6911715
• Log P: 1.6911715

PROPERTIES

Product Information

• Purity: 98%