3-methyl-2-{1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl}butanoic acid

• ChemBase ID: 30104
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: N1(C(=O)C2(C(C(C1=O)CC2)(C)C)C)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1C(=O)C2CCC(C1=O)(C2(C)C)C)C(=O)O)C
• InChI: InChI=1S/C15H23NO4/c1-8(2)10(12(18)19)16-11(17)9-6-7-15(5,13(16)20)14(9,3)4/h8-10H,6-7H2,1-5H3,(H,18,19)
• InChIKey: NVJSVRZFMALLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl}butanoic acid
• IUPAC Traditional name: 3-methyl-2-{1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl}butanoic acid
• Synonyms: 3-Methyl-2-(1,8,8-trimethyl-2,4-dioxo-3-aza-bicyclo[3.2.1]oct-3-yl)-butyric acid

Database IDs

• MDL Number: MFCD11109448
• PubChem SID: 160993411
• PubChem CID: 6486660

CALCULATED PROPERTIES

• Acid pKa: 4.0341544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89762396
• LogD (pH = 7.4): -0.7648099
• Log P: 2.3743432
• Molar Refractivity: 72.2247 cm^3
• Polarizability: 28.748281 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false