2-methyl-4-(morpholin-4-yl)-4-oxo-2-(propan-2-yl)butanoic acid

• ChemBase ID: 252979
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(CC(=O)N1CCOCC1)(C(=O)O)(C(C)C)C
• Canonical SMILES: CC(C(C(=O)O)(CC(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C12H21NO4/c1-9(2)12(3,11(15)16)8-10(14)13-4-6-17-7-5-13/h9H,4-8H2,1-3H3,(H,15,16)
• InChIKey: XGPJZPYCBLZCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(morpholin-4-yl)-4-oxo-2-(propan-2-yl)butanoic acid
• IUPAC Traditional name: 2-isopropyl-2-methyl-4-(morpholin-4-yl)-4-oxobutanoic acid
• Synonyms: 2-isopropyl-2-methyl-4-morpholin-4-yl-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08691272
• PubChem SID: 164308889
• PubChem CID: 16227547

CALCULATED PROPERTIES

• Acid pKa: 4.4865265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1983313
• LogD (pH = 7.4): -1.9658372
• Log P: 0.85401446
• Molar Refractivity: 62.4522 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%