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

• ChemBase ID: 280904
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](CN(C(=O)OC(C)(C)C)CC1)CO
• Canonical SMILES: OC[C@@H]1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-9-10-20(15(11-19)12-21)17(23)24-13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3/t15-/m0/s1
• InChIKey: UINOMZOGOKYFHD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate
• IUPAC Traditional name: 1-benzyl 4-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate
• Synonyms: 1-benzyl 4-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD09971767
• PubChem SID: 180666435
• PubChem CID: 25324818

CALCULATED PROPERTIES

• Acid pKa: 15.048577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8777578
• LogD (pH = 7.4): 1.8777578
• Log P: 1.8777578
• Molar Refractivity: 92.2085 cm^3
• Polarizability: 36.161804 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%