4-[(adamantan-1-yl)carbamoyl]butanoic acid

• ChemBase ID: 14317
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C12(CC3CC(C1)CC(C2)C3)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CCCC(=O)O
• InChI: InChI=1S/C15H23NO3/c17-13(2-1-3-14(18)19)16-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,16,17)(H,18,19)
• InChIKey: SFJPMAGMDTYGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(adamantan-1-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(adamantan-1-yl)carbamoyl]butanoic acid
• Synonyms: 5-(1-Adamantylamino)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD02153188
• PubChem SID: 160977624
• PubChem CID: 841441

CALCULATED PROPERTIES

• Acid pKa: 4.2721977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3035209
• LogD (pH = 7.4): -1.4289008
• Log P: 1.5542256
• Molar Refractivity: 70.4737 cm^3
• Polarizability: 27.917133 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false