tert-butyl N-[4-(piperazine-1-carbonyl)phenyl]carbamate

• ChemBase ID: 799277
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N(C(=O)OC(C)(C)C)c1ccc(cc1)C(=O)N1CCNCC1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1)C(=O)N1CCNCC1
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)18-13-6-4-12(5-7-13)14(20)19-10-8-17-9-11-19/h4-7,17H,8-11H2,1-3H3,(H,18,21)
• InChIKey: OOSDQQQVRDJXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(piperazine-1-carbonyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(piperazine-1-carbonyl)phenyl]carbamate
• Synonyms: [4-(Piperazine-1-carbonyl)-phenyl]-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 478798-20-8

CALCULATED PROPERTIES

• Acid pKa: 12.733024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62774014
• LogD (pH = 7.4): 1.0861481
• Log P: 1.646271
• Molar Refractivity: 85.9774 cm^3
• Polarizability: 32.43181 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%