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

• ChemBase ID: 45648
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(C(=O)O)CCCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-14-6-8(11)10-5-3-2-4-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: KEGVWNITZFTNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048303
• PubChem SID: 162050411
• PubChem CID: 16775872

CALCULATED PROPERTIES

• Acid pKa: 3.8971472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8251971
• LogD (pH = 7.4): -3.4318147
• Log P: -0.21675201
• Molar Refractivity: 48.6846 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