1-benzyl 2-ethyl (2S)-4-methylpyrrolidine-1,2-dicarboxylate

• ChemBase ID: 90707
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(CC(C[C@H]1C(=O)OCC)C)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H]1CC(CN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C16H21NO4/c1-3-20-15(18)14-9-12(2)10-17(14)16(19)21-11-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12?,14-/m0/s1
• InChIKey: ZRTBRMPHUTWHDH-PYMCNQPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-ethyl (2S)-4-methylpyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-ethyl (2S)-4-methylpyrrolidine-1,2-dicarboxylate
• Synonyms: (2S)-1-[(Benzyloxy)carbonyl]-2-(ethoxycarbonyl)-4-methylpyrrolidine; 4-Methyl-L-proline ethyl ester, N-CBZ protected; 1-Benzyl 2-ethyl (2S)-4-methylpyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 162104807
• PubChem CID: 71300076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.72424
• LogD (pH = 7.4): 2.72424
• Log P: 2.72424
• Molar Refractivity: 77.8557 cm^3
• Polarizability: 30.693327 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