3-[4-(ethoxycarbonyl)piperidin-1-yl]propanoic acid

• ChemBase ID: 118467
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(C1CCN(CCC(=O)O)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C11H19NO4/c1-2-16-11(15)9-3-6-12(7-4-9)8-5-10(13)14/h9H,2-8H2,1H3,(H,13,14)
• InChIKey: QHDNSUWABURNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethoxycarbonyl)piperidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(ethoxycarbonyl)piperidin-1-yl]propanoic acid
• Synonyms: 3-[4-(ethoxycarbonyl)piperidin-1-yl]propanoic acid hydrochloride

Database IDs

• PubChem SID: 162106930
• PubChem CID: 45496761

CALCULATED PROPERTIES

• Acid pKa: 3.290107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2488832
• LogD (pH = 7.4): -2.262942
• Log P: -2.2478268
• Molar Refractivity: 58.6717 cm^3
• Polarizability: 23.125826 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.347

Product Information

• Purity: 95+%
• Salt Data: HCl