2-[(adamantan-1-yl)carbamoyl]acetic acid

• ChemBase ID: 307708
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C12(NC(=O)CC(=O)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CC(=O)O
• InChI: InChI=1S/C13H19NO3/c15-11(4-12(16)17)14-13-5-8-1-9(6-13)3-10(2-8)7-13/h8-10H,1-7H2,(H,14,15)(H,16,17)
• InChIKey: OMPYJFAYYUEIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-yl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(adamantan-1-yl)carbamoyl]acetic acid
• Synonyms: 3-(1-adamantylamino)-3-oxopropanoic acid

Database IDs

• CAS Number: 156210-17-2
• MDL Number: MFCD01838791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14057297
• LogD (pH = 7.4): -1.85565
• Log P: 1.1770226
• Molar Refractivity: 61.3235 cm^3
• Polarizability: 24.25213 Å^3
• Polar Surface Area: 66.4 Å^2