1,3-di-tert-butyl piperazine-1,3-dicarboxylate

• ChemBase ID: 800274
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4/c1-13(2,3)19-11(17)10-9-16(8-7-15-10)12(18)20-14(4,5)6/h10,15H,7-9H2,1-6H3
• InChIKey: NCDRUHJVDHVOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl piperazine-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-di-tert-butyl piperazine-1,3-dicarboxylate
• Synonyms: Piperazine-1,3-dicarboxylic acid di-tert-butyl ester

Database IDs

• CAS Number: 438631-75-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4307512
• LogD (pH = 7.4): 1.4440079
• Log P: 1.4441795
• Molar Refractivity: 74.8485 cm^3
• Polarizability: 30.017082 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%