tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate

• ChemBase ID: 242150
• Molecular Formular: C13H26N2O3
• Molecular Mass: 258.35714
• Monoisotopic Mass: 258.1943427
• SMILES: C(=O)(N1CCN(CC(O)(C)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(O)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O3/c1-12(2,3)18-11(16)15-8-6-14(7-9-15)10-13(4,5)17/h17H,6-10H2,1-5H3
• InChIKey: KAYYHDGKDUBNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD19330916
• PubChem SID: 164298060
• PubChem CID: 57420350

CALCULATED PROPERTIES

• Acid pKa: 15.022529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87997574
• LogD (pH = 7.4): 0.6784735
• Log P: 0.9444839
• Molar Refractivity: 71.0879 cm^3
• Polarizability: 28.005745 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%