tert-butyl 2-(2-oxoethyl)morpholine-4-carboxylate

• ChemBase ID: 810261
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1C(OCCN1C(=O)OC(C)(C)C)CC=O
• Canonical SMILES: O=CCC1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-7-15-9(8-12)4-6-13/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: XEPDBSLMMIBFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-oxoethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-oxoethyl)morpholine-4-carboxylate
• Synonyms: 4-BOC-2-(2-OXO-ETHYL)-MORPHOLINE

Database IDs

• CAS Number: 885272-65-1

CALCULATED PROPERTIES

• Acid pKa: 14.826723
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.487961
• LogD (pH = 7.4): 0.487961
• Log P: 0.487961
• Molar Refractivity: 58.2918 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%