tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate

• ChemBase ID: 811029
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C1(COCCN1C(=O)OC(C)(C)C)CC#N
• Canonical SMILES: N#CCC1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-15-8-9(13)4-5-12/h9H,4,6-8H2,1-3H3
• InChIKey: QFHWUGFJYMIHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanomethyl)morpholine-4-carboxylate
• Synonyms: 3-CYANOMETHYL-MORPHOLINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886365-51-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7045261
• LogD (pH = 7.4): 0.7045261
• Log P: 0.7045261
• Molar Refractivity: 58.1965 cm^3
• Polarizability: 22.757761 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%