4-tert-butyl 2-ethyl morpholine-2,4-dicarboxylate

• ChemBase ID: 70720
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1(CC(OCC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-5-16-10(14)9-8-13(6-7-17-9)11(15)18-12(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: WOCMUJFSDGAHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-ethyl morpholine-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-ethyl morpholine-2,4-dicarboxylate
• Synonyms: Ethyl 4-Boc-2-morpholinecarboxylate

Database IDs

• CAS Number: 768371-16-0
• MDL Number: MFCD01646390
• PubChem SID: 162036433
• PubChem CID: 21064042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0644557
• LogD (pH = 7.4): 1.0644557
• Log P: 1.0644557
• Molar Refractivity: 64.1106 cm^3
• Polarizability: 25.56365 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%