N-(4-oxoadamantan-1-yl)acetamide

• ChemBase ID: 58420
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C1C2CC3(CC1C(=O)C(C2)C3)NC(=O)C
• Canonical SMILES: CC(=O)NC12CC3CC(C2)C(=O)C(C1)C3
• InChI: InChI=1S/C12H17NO2/c1-7(14)13-12-4-8-2-9(5-12)11(15)10(3-8)6-12/h8-10H,2-6H2,1H3,(H,13,14)
• InChIKey: DNADEDKIQXROFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxoadamantan-1-yl)acetamide
• IUPAC Traditional name: N-(4-oxoadamantan-1-yl)acetamide
• Synonyms: N-(4-Oxo-1-adamantyl)acetamide

Database IDs

• CAS Number: 16790-59-3
• MDL Number: MFCD01825779
• PubChem SID: 162063183
• PubChem CID: 5338964

CALCULATED PROPERTIES

• Acid pKa: 15.61535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6175106
• LogD (pH = 7.4): 0.6175108
• Log P: 0.6175108
• Molar Refractivity: 55.6726 cm^3
• Polarizability: 21.940922 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false