tert-butyl 3-cyanomorpholine-4-carboxylate

• ChemBase ID: 271225
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C(=O)(N1C(C#N)COCC1)OC(C)(C)C
• Canonical SMILES: N#CC1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O3/c1-10(2,3)15-9(13)12-4-5-14-7-8(12)6-11/h8H,4-5,7H2,1-3H3
• InChIKey: QSBSEJKNKHZYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyanomorpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyanomorpholine-4-carboxylate
• Synonyms: tert-butyl 3-cyanomorpholine-4-carboxylate

Database IDs

• CAS Number: 518047-40-0
• MDL Number: MFCD09863125
• PubChem SID: 164327135
• PubChem CID: 21098190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6197026
• LogD (pH = 7.4): 0.6197026
• Log P: 0.6197026
• Molar Refractivity: 53.5722 cm^3
• Polarizability: 20.930939 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%; 98%