3-acetamido-5-methyladamantane-1-carboxylic acid

• ChemBase ID: 263457
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(C(=O)O)CC3(NC(=O)C)CC(C1)(CC(C2)C3)C
• Canonical SMILES: CC(=O)NC12CC3CC(C1)(C)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C14H21NO3/c1-9(16)15-14-5-10-3-12(2,7-14)6-13(4-10,8-14)11(17)18/h10H,3-8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: CTFFZABYFIRCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-5-methyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3-acetamido-5-methyladamantane-1-carboxylic acid
• Synonyms: 3-acetamido-5-methyladamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD01790046
• PubChem SID: 164319367
• PubChem CID: 2802836

CALCULATED PROPERTIES

• Acid pKa: 4.490344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.027687633
• LogD (pH = 7.4): -1.7402112
• Log P: 1.076581
• Molar Refractivity: 65.6468 cm^3
• Polarizability: 26.083776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%