tert-butyl 4-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboxylate

• ChemBase ID: 273644
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: C(=O)(N1CCN(CC(c2occc2)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(c1ccco1)O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O4/c1-15(2,3)21-14(19)17-8-6-16(7-9-17)11-12(18)13-5-4-10-20-13/h4-5,10,12,18H,6-9,11H2,1-3H3
• InChIKey: ZBEHZYKKWMZLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11961212
• PubChem SID: 164329554
• PubChem CID: 54592890

CALCULATED PROPERTIES

• Acid pKa: 13.059073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17276925
• LogD (pH = 7.4): 1.0535522
• Log P: 1.0918189
• Molar Refractivity: 78.7046 cm^3
• Polarizability: 30.80128 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%