2,5-diethyl pyrrolidine-2,5-dicarboxylate hydrochloride

• ChemBase ID: 810390
• Molecular Formular: C10H18ClNO4
• Molecular Mass: 251.70722
• Monoisotopic Mass: 251.09243574
• SMILES: Cl.N1C(CCC1C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCC(N1)C(=O)OCC.Cl
• InChI: InChI=1S/C10H17NO4.ClH/c1-3-14-9(12)7-5-6-8(11-7)10(13)15-4-2;/h7-8,11H,3-6H2,1-2H3;1H
• InChIKey: IAUFBLCQRNNJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl pyrrolidine-2,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 2,5-diethyl pyrrolidine-2,5-dicarboxylate hydrochloride
• Synonyms: DIETHYL PYRROLIDINE-2,5-DICARBOXYLATE HYDROCHLORIDE

Database IDs

• CAS Number: 90979-49-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.591114
• LogD (pH = 7.4): 0.5981122
• Log P: 0.5982022
• Molar Refractivity: 52.9296 cm^3
• Polarizability: 21.539658 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%