1-(2-methoxyacetyl)piperidine-3-carboxylic acid

• ChemBase ID: 37710
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(=O)COC)CC(C(=O)O)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-14-6-8(11)10-4-2-3-7(5-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: FBCQIBSPWOGWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyacetyl)piperidine-3-carboxylic acid
• Synonyms: 1-(Methoxyacetyl)piperidine-3-carboxylic acid; 1-(methoxyacetyl)-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 926238-94-0
• MDL Number: MFCD09048090
• PubChem SID: 161001017
• PubChem CID: 16775654

CALCULATED PROPERTIES

• Acid pKa: 4.308747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7444004
• LogD (pH = 7.4): -3.4846475
• Log P: -0.52803963
• Molar Refractivity: 48.9406 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