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

• ChemBase ID: 37709
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(=O)COC)CCC(C(=O)O)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-14-6-8(11)10-4-2-7(3-5-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: GRBKUNDIHRGCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Methoxyacetyl)piperidine-4-carboxylic acid; 1-(methoxyacetyl)-4-piperidinecarboxylic acid; 1-(2-methoxyacetyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 926189-92-6
• MDL Number: MFCD09046374
• PubChem SID: 161001016
• PubChem CID: 16774004

CALCULATED PROPERTIES

• Acid pKa: 4.325528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8846356
• LogD (pH = 7.4): -3.628208
• Log P: -0.6839471
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 19.111729 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