3-(acetamidomethyl)adamantane-1-carboxylic acid

• ChemBase ID: 60113
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12CC3(CC(C1)CC(C2)(C3)C(=O)O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C14H21NO3/c1-9(16)15-8-13-3-10-2-11(4-13)6-14(5-10,7-13)12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: MORUZSVHEJQCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetamidomethyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(acetamidomethyl)adamantane-1-carboxylic acid
• Synonyms: 3-[(Acetylamino)methyl]adamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD03104660
• PubChem SID: 162025854
• PubChem CID: 3240988

CALCULATED PROPERTIES

• Acid pKa: 4.4911146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.062836684
• LogD (pH = 7.4): -1.7051438
• Log P: 1.1110171
• Molar Refractivity: 65.7394 cm^3
• Polarizability: 26.083776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false