tert-butyl N-[1-(oxan-4-yl)piperidin-4-yl]carbamate

• ChemBase ID: 262566
• Molecular Formular: C15H28N2O3
• Molecular Mass: 284.39442
• Monoisotopic Mass: 284.20999277
• SMILES: C(=O)(NC1CCN(CC1)C1CCOCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)16-12-4-8-17(9-5-12)13-6-10-19-11-7-13/h12-13H,4-11H2,1-3H3,(H,16,18)
• InChIKey: NTMDQWLDGSQTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(oxan-4-yl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(oxan-4-yl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(oxan-4-yl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD12913200
• PubChem SID: 164318476
• PubChem CID: 45792109

CALCULATED PROPERTIES

• Acid pKa: 15.203522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4457157
• LogD (pH = 7.4): -0.9738109
• Log P: 0.85463077
• Molar Refractivity: 78.7184 cm^3
• Polarizability: 31.029112 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%