5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid

• ChemBase ID: 11500
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)CCCC(=O)O)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCCC(=O)O
• InChI: InChI=1S/C11H19NO3/c1-9-5-7-12(8-6-9)10(13)3-2-4-11(14)15/h9H,2-8H2,1H3,(H,14,15)
• InChIKey: QXFCXAYSDLBXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
• Synonyms: 5-(4-Methyl-piperidin-1-yl)-5-oxo-pentanoic acid

Database IDs

• CAS Number: 436087-10-4
• MDL Number: MFCD03444932
• PubChem SID: 160974807
• PubChem CID: 752697

CALCULATED PROPERTIES

• Acid pKa: 4.4650135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2480584
• LogD (pH = 7.4): -2.0131857
• Log P: 0.82388043
• Molar Refractivity: 56.4442 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false