3-{[(tert-butoxy)carbonyl]amino}furan-2-carboxylic acid

• ChemBase ID: 815590
• Molecular Formular: C10H13NO5
• Molecular Mass: 227.21392
• Monoisotopic Mass: 227.07937252
• SMILES: o1c(c(cc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1ccoc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H13NO5/c1-10(2,3)16-9(14)11-6-4-5-15-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)
• InChIKey: NBZNSNPSQJFTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]furan-2-carboxylic acid
• Synonyms: 3-(tert-butoxycarbonylamino)furan-2-carboxylic acid

Database IDs

• CAS Number: 655255-06-4

CALCULATED PROPERTIES

• Acid pKa: 3.027724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83521104
• LogD (pH = 7.4): -1.8691801
• Log P: 1.6020365
• Molar Refractivity: 55.9973 cm^3
• Polarizability: 20.795464 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%