4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethyloxane-4-carboxylic acid

• ChemBase ID: 244928
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C1(NC(=O)OC(C)(C)C)(C(=O)O)CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1(CCOC(C1)(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-11(2,3)19-10(17)14-13(9(15)16)6-7-18-12(4,5)8-13/h6-8H2,1-5H3,(H,14,17)(H,15,16)
• InChIKey: NXRIGQNSXAIAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-2,2-dimethyloxane-4-carboxylic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethyloxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD19400999
• PubChem SID: 164300838
• PubChem CID: 64147187

CALCULATED PROPERTIES

• Acid pKa: 3.9755065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30190453
• LogD (pH = 7.4): -1.9418433
• Log P: 1.2311068
• Molar Refractivity: 68.4487 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%