tert-butyl (2R)-4-benzyl-2-ethyl-3,6-dioxopiperazine-1-carboxylate

• ChemBase ID: 813352
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C1(=O)[C@H](N(C(=O)CN1Cc1ccccc1)C(=O)OC(C)(C)C)CC
• Canonical SMILES: CC[C@H]1N(C(=O)OC(C)(C)C)C(=O)CN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4/c1-5-14-16(22)19(11-13-9-7-6-8-10-13)12-15(21)20(14)17(23)24-18(2,3)4/h6-10,14H,5,11-12H2,1-4H3/t14-/m1/s1
• InChIKey: ILFWBHCYLHUDPE-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-4-benzyl-2-ethyl-3,6-dioxopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-4-benzyl-2-ethyl-3,6-dioxopiperazine-1-carboxylate
• Synonyms: 1-BENZYL-3(R)-ETHYL-4-TERT-BUTOXYCARBONYL-PIPERAZINE-2,5-DIONE

Database IDs

• CAS Number: 393781-60-7

CALCULATED PROPERTIES

• Acid pKa: 16.188608
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4907284
• LogD (pH = 7.4): 2.4907284
• Log P: 2.4907284
• Molar Refractivity: 89.1293 cm^3
• Polarizability: 34.90088 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%