1-(2-methoxyacetyl)-4-methylpiperidine-4-carboxylic acid

• ChemBase ID: 62405
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(C(=O)COC)CCC(C(=O)O)(CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)(C)C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-10(9(13)14)3-5-11(6-4-10)8(12)7-15-2/h3-7H2,1-2H3,(H,13,14)
• InChIKey: PVXQLRUECBVNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-4-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyacetyl)-4-methylpiperidine-4-carboxylic acid
• Synonyms: 1-(2-Methoxy-acetyl)-4-methyl-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD18271887
• PubChem SID: 162028144
• PubChem CID: 63123330

CALCULATED PROPERTIES

• Acid pKa: 4.3622055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2944921
• LogD (pH = 7.4): -3.0447788
• Log P: -0.12793279
• Molar Refractivity: 53.5956 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false