tert-butyl N-(2-carbamoylfuran-3-yl)carbamate

• ChemBase ID: 815591
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: N(C(=O)OC(C)(C)C)c1c(occ1)C(=O)N
• Canonical SMILES: O=C(Nc1ccoc1C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O4/c1-10(2,3)16-9(14)12-6-4-5-15-7(6)8(11)13/h4-5H,1-3H3,(H2,11,13)(H,12,14)
• InChIKey: BLJVFXIQRQPLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-carbamoylfuran-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-carbamoylfuran-3-yl)carbamate
• Synonyms: tert-butyl 2-carbamoylfuran-3-ylcarbamate

Database IDs

• CAS Number: 655255-07-5

CALCULATED PROPERTIES

• Acid pKa: 11.637791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7950936
• LogD (pH = 7.4): 0.7950716
• Log P: 0.7950939
• Molar Refractivity: 57.8195 cm^3
• Polarizability: 21.26198 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%