6-oxo-1-propylpiperidine-3-carboxylic acid

• ChemBase ID: 307449
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CCC(C(=O)O)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-5-10-6-7(9(12)13)3-4-8(10)11/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: CJXIDYRIXNBPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-propylpiperidine-3-carboxylic acid
• Synonyms: 6-oxo-1-propylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 915924-93-5
• MDL Number: MFCD08691592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6962116
• LogD (pH = 7.4): -2.4647868
• Log P: 0.34661776
• Molar Refractivity: 47.1141 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2