tert-butyl 4-[(3-hydroxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 58164
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C1N(CCN(C1)C(=O)OC(C)(C)C)Cc1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(19)11-13/h4-6,11,19H,7-10,12H2,1-3H3
• InChIKey: MMDYGRXGSLIGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-hydroxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-hydroxyphenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-hydroxybenzyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD14635733
• PubChem SID: 162062927
• PubChem CID: 23023142

CALCULATED PROPERTIES

• Acid pKa: 9.416575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.503606
• LogD (pH = 7.4): 2.3216112
• Log P: 2.358342
• Molar Refractivity: 82.3321 cm^3
• Polarizability: 32.044373 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false