tert-butyl 2-(3-ethoxy-3-oxopropanoyl)morpholine-4-carboxylate

• ChemBase ID: 811800
• Molecular Formular: C14H23NO6
• Molecular Mass: 301.33552
• Monoisotopic Mass: 301.15253746
• SMILES: C1C(OCCN1C(=O)OC(C)(C)C)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO6/c1-5-19-12(17)8-10(16)11-9-15(6-7-20-11)13(18)21-14(2,3)4/h11H,5-9H2,1-4H3
• InChIKey: GVJGVIVDKQDJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-ethoxy-3-oxopropanoyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-(3-ethoxy-3-oxopropanoyl)morpholine-4-carboxylate
• Synonyms: TERT-BUTYL 2-(3-ETHOXY-3-OXOPROPANOYL)MORPHOLINE-4-CARBOXYLATE

Database IDs

• CAS Number: 887987-66-8

CALCULATED PROPERTIES

• Acid pKa: 10.488472
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2863053
• LogD (pH = 7.4): 1.285956
• Log P: 1.2863097
• Molar Refractivity: 74.0058 cm^3
• Polarizability: 29.35142 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%