3,4-diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate

• ChemBase ID: 88305
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1C[C@@H](C(=O)OCC)[C@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CNC[C@@H]1C(=O)OCC
• InChI: InChI=1S/C10H17NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h7-8,11H,3-6H2,1-2H3/t7-,8+
• InChIKey: TZVXAGZGBHPRMV-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate
• Synonyms: trans-3,4-Bis(ethoxycarbonyl)pyrrolidine; Diethyl trans-pyrrolidine-3,4-dicarboxylate 95+%

Database IDs

• PubChem SID: 162104615
• PubChem CID: 49757509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1194823
• LogD (pH = 7.4): -1.7557709
• Log P: -0.024373038
• Molar Refractivity: 53.4416 cm^3
• Polarizability: 21.539658 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant