tert-butyl N-{4-[2-oxo-2-(piperazin-1-yl)ethyl]phenyl}carbamate

• ChemBase ID: 257291
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N1CCNCC1)Cc1ccc(NC(=O)OC(C)(C)C)cc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)19-14-6-4-13(5-7-14)12-15(21)20-10-8-18-9-11-20/h4-7,18H,8-12H2,1-3H3,(H,19,22)
• InChIKey: KTORFHRWACLQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{4-[2-oxo-2-(piperazin-1-yl)ethyl]phenyl}carbamate
• IUPAC Traditional name: tert-butyl N-{4-[2-oxo-2-(piperazin-1-yl)ethyl]phenyl}carbamate
• Synonyms: tert-butyl 4-(2-oxo-2-piperazin-1-ylethyl)phenylcarbamate

Database IDs

• MDL Number: MFCD09802227
• PubChem SID: 164313201
• PubChem CID: 25324082

CALCULATED PROPERTIES

• Acid pKa: 13.018445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6484445
• LogD (pH = 7.4): 1.0656056
• Log P: 1.6264365
• Molar Refractivity: 90.0288 cm^3
• Polarizability: 34.48184 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%