4-[4-(methoxycarbonyl)piperidin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 40066
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: N1(C(=O)CCC(=O)O)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H17NO5/c1-17-11(16)8-4-6-12(7-5-8)9(13)2-3-10(14)15/h8H,2-7H2,1H3,(H,14,15)
• InChIKey: WQYMZROBPAITIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxycarbonyl)piperidin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(methoxycarbonyl)piperidin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(Methoxycarbonyl)piperidino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01568756
• PubChem SID: 162044829
• PubChem CID: 1475085

CALCULATED PROPERTIES

• Acid pKa: 4.0999455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9528711
• LogD (pH = 7.4): -3.6380467
• Log P: -0.53906876
• Molar Refractivity: 58.3036 cm^3
• Polarizability: 22.90177 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%