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

• ChemBase ID: 815593
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N(C(=O)OC(C)(C)C)c1c(occ1)C=O
• Canonical SMILES: O=Cc1occc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H13NO4/c1-10(2,3)15-9(13)11-7-4-5-14-8(7)6-12/h4-6H,1-3H3,(H,11,13)
• InChIKey: NCZAGJRYZKDOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889088-96-4

CALCULATED PROPERTIES

• Acid pKa: 11.721792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6569557
• LogD (pH = 7.4): 1.6569363
• Log P: 1.656956
• Molar Refractivity: 55.3251 cm^3
• Polarizability: 20.282345 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%