2-(adamantan-1-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 248118
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C12(C(N3CCOCC3)C(=O)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)C(C12CC3CC(C2)CC(C1)C3)N1CCOCC1
• InChI: InChI=1S/C16H25NO3/c18-15(19)14(17-1-3-20-4-2-17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,1-10H2,(H,18,19)
• InChIKey: BKFNONVOLLBTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: adamantan-1-yl(morpholin-4-yl)acetic acid
• Synonyms: 2-(adamantan-1-yl)-2-(morpholin-4-yl)acetic acid

Database IDs

• PubChem SID: 164304028
• PubChem CID: 71758391

CALCULATED PROPERTIES

• Acid pKa: 1.7710588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6343641
• LogD (pH = 7.4): -0.64877
• Log P: -0.6343811
• Molar Refractivity: 75.077 cm^3
• Polarizability: 30.026865 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%