8-{[(tert-butoxy)carbonyl]amino}cubane-1-carboxylic acid

• ChemBase ID: 280866
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C12(C3C4C5(C(C1C35)C24)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC12C3C4C2C2C1C3C42C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-12(2,3)19-11(18)15-14-7-4-8(14)6-9(14)5(7)13(4,6)10(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: RQTXWKKAUMSKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(tert-butoxy)carbonyl]amino}cubane-1-carboxylic acid
• IUPAC Traditional name: 8-[(tert-butoxycarbonyl)amino]cubane-1-carboxylic acid
• Synonyms: 4-tert-Butoxycarbonylamino-cubane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09971721
• PubChem SID: 180666397
• PubChem CID: 25324658

CALCULATED PROPERTIES

• Acid pKa: 3.5513813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7053674
• LogD (pH = 7.4): -3.1225362
• Log P: 0.23685843
• Molar Refractivity: 63.3539 cm^3
• Polarizability: 25.396418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.505

Product Information

• Purity: 95%