1-benzyl 4-tert-butyl (2S)-2-methylpiperazine-1,4-dicarboxylate

• ChemBase ID: 812697
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: [C@@H]1(CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@H]1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-14-12-19(16(21)24-18(2,3)4)10-11-20(14)17(22)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t14-/m0/s1
• InChIKey: HNSFFEBZXFRVSE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-tert-butyl (2S)-2-methylpiperazine-1,4-dicarboxylate
• IUPAC Traditional name: 1-benzyl 4-tert-butyl (2S)-2-methylpiperazine-1,4-dicarboxylate
• Synonyms: (S)-2-METHYLPIPERAZINE-1,4-DICARBOXYLIC ACID 1-BENZYL ESTER 4-TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9246678
• LogD (pH = 7.4): 2.9246678
• Log P: 2.9246678
• Molar Refractivity: 90.6648 cm^3
• Polarizability: 35.513367 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%