2,5-diethyl 1-benzylpyrrolidine-2,5-dicarboxylate

• ChemBase ID: 82948
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C(CCC1C(=O)OCC)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCC(N1Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C17H23NO4/c1-3-21-16(19)14-10-11-15(17(20)22-4-2)18(14)12-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3
• InChIKey: LDUSEIANLSWKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
• Synonyms: 1-Benzyl-2,5-bis(ethoxycarbonyl)pyrrolidine, {[2,5-Bis(ethoxycarbonyl)pyrrolidin-2-yl]methyl}benzene; Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate

Database IDs

• CAS Number: 17740-40-8
• MDL Number: MFCD00830964
• PubChem SID: 162070067
• PubChem CID: 286120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5781536
• LogD (pH = 7.4): 2.7038603
• Log P: 2.7057233
• Molar Refractivity: 82.8369 cm^3
• Polarizability: 32.915966 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 96%; 98%