tert-butyl (2R)-4-benzyl-2-ethylpiperazine-1-carboxylate

• ChemBase ID: 813356
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: [C@H]1(CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1)CC
• Canonical SMILES: CC[C@@H]1CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-5-16-14-19(13-15-9-7-6-8-10-15)11-12-20(16)17(21)22-18(2,3)4/h6-10,16H,5,11-14H2,1-4H3/t16-/m1/s1
• InChIKey: HUXGLBKCRYRMDA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-4-benzyl-2-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-4-benzyl-2-ethylpiperazine-1-carboxylate
• Synonyms: TERT-BUTYL-2(R)-ETHYL-4-BENZYL-1-PIPERAZINE CARBOXYLATE

Database IDs

• CAS Number: 393781-69-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6670709
• LogD (pH = 7.4): 3.279263
• Log P: 3.6010046
• Molar Refractivity: 89.294 cm^3
• Polarizability: 35.126133 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%