tert-butyl 4-[(4-cyanopyridin-2-yl)oxy]piperidine-1-carboxylate

• ChemBase ID: 44526
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(ccnc(c1)OC1CCN(CC1)C(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccnc(c1)OC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-8-5-13(6-9-19)21-14-10-12(11-17)4-7-18-14/h4,7,10,13H,5-6,8-9H2,1-3H3
• InChIKey: CAPIEMKXUGRYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-cyanopyridin-2-yl)oxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-cyanopyridin-2-yl)oxy]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(4-cyano-2-pyridinyl)oxy]tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• MDL Number: MFCD09877713
• PubChem SID: 162049289
• PubChem CID: 36995515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.975407
• LogD (pH = 7.4): 1.9754071
• Log P: 1.9754071
• Molar Refractivity: 81.5509 cm^3
• Polarizability: 31.556131 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 124 °C; 123-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%