N-(adamantan-2-yl)-3-oxobutanamide

• ChemBase ID: 311444
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1(C2CC3CC1CC(C2)C3)NC(=O)CC(=O)C
• Canonical SMILES: O=C(CC(=O)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C14H21NO2/c1-8(16)2-13(17)15-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,2-7H2,1H3,(H,15,17)
• InChIKey: UGKQVLQBJHXWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(adamantan-2-yl)-3-oxobutanamide
• Synonyms: N-2-adamantyl-3-oxobutanamide

Database IDs

• CAS Number: 63664-40-4
• MDL Number: MFCD02215652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5910348
• LogD (pH = 7.4): 1.5902901
• Log P: 1.5910443
• Molar Refractivity: 64.708 cm^3
• Polarizability: 25.614902 Å^3
• Polar Surface Area: 46.17 Å^2