tert-butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate

• ChemBase ID: 290289
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: O=C(N1CCC(Oc2ccc(C#N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)OC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-10-8-15(9-11-19)21-14-6-4-13(12-18)5-7-14/h4-7,15H,8-11H2,1-3H3
• InChIKey: ODHVBWQNZTWKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-cyanophenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 333954-86-2
• PubChem SID: 180675820
• PubChem CID: 23019443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.598622
• LogD (pH = 7.4): 2.598622
• Log P: 2.598622
• Molar Refractivity: 83.3943 cm^3
• Polarizability: 32.42835 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%