(2Z)-4-(3-methylpiperidin-1-yl)-4-oxobut-2-enoic acid

• ChemBase ID: 239059
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: N1(C(=O)/C=C\C(=O)O)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)/C=C\C(=O)O
• InChI: InChI=1S/C10H15NO3/c1-8-3-2-6-11(7-8)9(12)4-5-10(13)14/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)/b5-4-
• InChIKey: MUGVIRKRXMKLES-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(3-methylpiperidin-1-yl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2Z)-4-(3-methylpiperidin-1-yl)-4-oxobut-2-enoic acid
• Synonyms: (2Z)-4-(3-methylpiperidin-1-yl)-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD01336710
• PubChem SID: 164294969
• PubChem CID: 16226690

CALCULATED PROPERTIES

• Acid pKa: 3.8455267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8568799
• LogD (pH = 7.4): -2.4326258
• Log P: 0.8148341
• Molar Refractivity: 52.8362 cm^3
• Polarizability: 19.941439 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%