4-tert-butyl 2-ethyl 5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate

• ChemBase ID: 44138
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C1(C(NC(C1)C(=O)OCC)c1occc1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CC(C(N1)c1ccco1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-5-20-15(19)11-9-10(14(18)22-16(2,3)4)13(17-11)12-7-6-8-21-12/h6-8,10-11,13,17H,5,9H2,1-4H3
• InChIKey: MQXVIECQDKYSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-ethyl 5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-ethyl 5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
• Synonyms: 4-tert-Butyl 2-ethyl (2R,4R)-5-(2-furyl)-pyrrolidine-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD12025940
• PubChem SID: 162048901
• PubChem CID: 45588349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7577127
• LogD (pH = 7.4): 1.8275855
• Log P: 1.8285531
• Molar Refractivity: 78.9163 cm^3
• Polarizability: 31.666546 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%