1-acetyl-2-methylpiperidine-2-carboxylic acid

• ChemBase ID: 62403
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(C(=O)O)(C)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1(C)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-7(11)10-6-4-3-5-9(10,2)8(12)13/h3-6H2,1-2H3,(H,12,13)
• InChIKey: AGRRDHOIAQCWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-acetyl-2-methylpiperidine-2-carboxylic acid
• Synonyms: 1-Acetyl-2-methyl-piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18381476
• PubChem SID: 162028142
• PubChem CID: 66509778

CALCULATED PROPERTIES

• Acid pKa: 4.039825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.081161
• LogD (pH = 7.4): -2.7456546
• Log P: 0.3901354
• Molar Refractivity: 46.9445 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false