1-benzyl 2-ethyl 4-methylidenepyrrolidine-1,2-dicarboxylate

• ChemBase ID: 90706
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(CC(=C)CC1C(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CC(=C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO4/c1-3-20-15(18)14-9-12(2)10-17(14)16(19)21-11-13-7-5-4-6-8-13/h4-8,14H,2-3,9-11H2,1H3
• InChIKey: QRYJTBYZQXCSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-ethyl 4-methylidenepyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-ethyl 4-methylidenepyrrolidine-1,2-dicarboxylate
• Synonyms: 1-[(Benzyloxy)carbonyl]-2-(ethoxycarbonyl)-4-methylidenepyrrolidine; 4-Methyleneproline ethyl ester, N-CBZ protected; 1-Benzyl 2-ethyl 4-methylenepyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 162104819
• PubChem CID: 71300077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.454548
• LogD (pH = 7.4): 2.454548
• Log P: 2.454548
• Molar Refractivity: 77.5562 cm^3
• Polarizability: 30.448277 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant