6-oxo-1-(propan-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 307450
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(CC(C(=O)O)CCC1=O)C(C)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)C(C)C
• InChI: InChI=1S/C9H15NO3/c1-6(2)10-5-7(9(12)13)3-4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: AURZNDIACRTZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(propan-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-isopropyl-6-oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 915922-33-7
• MDL Number: MFCD08691593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.80216134
• LogD (pH = 7.4): -2.5707362
• Log P: 0.24067038
• Molar Refractivity: 47.0089 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2