5-tert-butylmorpholin-3-one

• ChemBase ID: 801628
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(=O)COCC(N1)C(C)(C)C
• Canonical SMILES: CC(C1COCC(=O)N1)(C)C
• InChI: InChI=1S/C8H15NO2/c1-8(2,3)6-4-11-5-7(10)9-6/h6H,4-5H2,1-3H3,(H,9,10)
• InChIKey: OVIYTRJLFBBCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylmorpholin-3-one
• IUPAC Traditional name: 5-tert-butylmorpholin-3-one
• Synonyms: 5-TERT-BUTYLMORPHOLIN-3-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.690965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52981234
• LogD (pH = 7.4): 0.52981037
• Log P: 0.52981234
• Molar Refractivity: 41.6595 cm^3
• Polarizability: 16.65312 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%