2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethoxy]acetic acid

• ChemBase ID: 268894
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: N1(C(=O)COCC(=O)O)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)COCC(=O)O
• InChI: InChI=1S/C9H15NO5/c11-7-2-1-3-10(4-7)8(12)5-15-6-9(13)14/h7,11H,1-6H2,(H,13,14)
• InChIKey: UPUHGQBXGHDQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethoxy]acetic acid
• IUPAC Traditional name: [2-(3-hydroxypiperidin-1-yl)-2-oxoethoxy]acetic acid
• Synonyms: 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethoxy]acetic acid

Database IDs

• MDL Number: MFCD14650848
• PubChem SID: 164324804
• PubChem CID: 50990652

CALCULATED PROPERTIES

• Acid pKa: 3.810651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.195521
• LogD (pH = 7.4): -4.7610707
• Log P: -1.5036119
• Molar Refractivity: 50.3008 cm^3
• Polarizability: 19.805834 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.781

Product Information

• Purity: 95%