2-(3-acetamidoadamantan-1-yl)acetic acid

• ChemBase ID: 113234
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(NC(=O)C)CC3(CC(=O)O)CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)NC(=O)C
• InChI: InChI=1S/C14H21NO3/c1-9(16)15-14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(17)18/h10-11H,2-8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: WGQQQEFRSGVMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetamidoadamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-acetamidoadamantan-1-yl)acetic acid
• Synonyms: (3-Acetylamino-adamantan-1-yl)-acetic acid

Database IDs

• CAS Number: 75667-93-5
• PubChem SID: 162097632
• PubChem CID: 2802830

CALCULATED PROPERTIES

• Acid pKa: 4.5811195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2580947
• LogD (pH = 7.4): -2.0331206
• Log P: 0.7091682
• Molar Refractivity: 65.7209 cm^3
• Polarizability: 26.083776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.666

Product Information

• Purity: 95+%