methyl 3-{[(tert-butoxy)carbonyl]amino}furan-2-carboxylate

• ChemBase ID: 287633
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: O=C(c1c(NC(=O)OC(C)(C)C)cco1)OC
• Canonical SMILES: COC(=O)c1occc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO5/c1-11(2,3)17-10(14)12-7-5-6-16-8(7)9(13)15-4/h5-6H,1-4H3,(H,12,14)
• InChIKey: OFSPCMNPGVKHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}furan-2-carboxylate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]furan-2-carboxylate
• Synonyms: Methyl 3-((tert-butoxycarbonyl)amino)furan-2-carboxylate

Database IDs

• CAS Number: 956034-03-0
• PubChem SID: 180673164
• PubChem CID: 52987670

CALCULATED PROPERTIES

• Acid pKa: 11.569641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9479302
• LogD (pH = 7.4): 1.9479027
• Log P: 1.9479306
• Molar Refractivity: 60.7664 cm^3
• Polarizability: 22.847418 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%