tert-butyl 4-(4-cyanooxan-4-yl)piperazine-1-carboxylate

• ChemBase ID: 50811
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: C(=O)(N1CCN(C2(C#N)CCOCC2)CC1)OC(C)(C)C
• Canonical SMILES: N#CC1(CCOCC1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-14(2,3)21-13(19)17-6-8-18(9-7-17)15(12-16)4-10-20-11-5-15/h4-11H2,1-3H3
• InChIKey: YQIKHIULRLIYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-cyanooxan-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-cyanooxan-4-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-cyanotetrahydro-2H-pyran-4-yl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(4-cyanotetrahydro-2H-pyran-4-yl)-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 569652-93-3
• MDL Number: MFCD14581677
• PubChem SID: 162055574
• PubChem CID: 50853297

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6465097
• LogD (pH = 7.4): 0.662492
• Log P: 0.6626996
• Molar Refractivity: 79.3178 cm^3
• Polarizability: 30.89685 Å^3
• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%