4-(2,2-dimethylpropanoyl)morpholine-2-carboxylic acid

• ChemBase ID: 282746
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(C(=O)C(C)(C)C)CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: UUCLHVZQTOAHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropanoyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(2,2-dimethylpropanoyl)morpholine-2-carboxylic acid
• Synonyms: 4-(2,2-dimethylpropanoyl)morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16107466
• PubChem SID: 180668277
• PubChem CID: 54595495

CALCULATED PROPERTIES

• Acid pKa: 3.9817889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8389635
• LogD (pH = 7.4): -2.4813993
• Log P: 0.68803936
• Molar Refractivity: 52.8661 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.086

Product Information

• Purity: 95%