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

• ChemBase ID: 279523
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: c1(oc(cc1)CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H15NO5/c1-11(2,3)17-10(15)12-6-7-4-5-8(16-7)9(13)14/h4-5H,6H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: UOXKOXPQCRDDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(tert-butoxy)carbonyl]amino}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(tert-butoxycarbonyl)amino]methyl}furan-2-carboxylic acid
• Synonyms: 5-({[(tert-butoxy)carbonyl]amino}methyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06657486
• PubChem SID: 164335433
• PubChem CID: 22099255

CALCULATED PROPERTIES

• Acid pKa: 3.1142256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.128489
• LogD (pH = 7.4): -2.2304127
• Log P: 1.2289423
• Molar Refractivity: 58.929 cm^3
• Polarizability: 22.61921 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%