1-benzyl 2-methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-1,2-dicarboxylate

• ChemBase ID: 296541
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: CC(C)(C)C(=O)ON1CCN(C(C1)C(=O)OC)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C1CN(CCN1C(=O)OCc1ccccc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C19H26N2O6/c1-19(2,3)17(23)27-20-10-11-21(15(12-20)16(22)25-4)18(24)26-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3
• InChIKey: MNMUCAXUFGNFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-1,2-dicarboxylate
• Synonyms: (+/-)-1-Benzyloxycarbonyl-4-Boc-piperazine-2-carboxylic acid methyl ester; Piperazine-1,2,4-tricarboxylic acid 1-benzyl 4-tert-butyl 2-methyl triester; Methyl (±)-1-benzyloxycarbonyl-4-Boc-piperazine-2-carboxylate; (+/-)-1-苄氧羰基-4-Boc-哌嗪-2-羧酸甲酯

Database IDs

• CAS Number: 126937-42-6
• MDL Number: MFCD03426296
• PubChem SID: 180682072
• PubChem CID: 45925661

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6213112
• LogD (pH = 7.4): 2.621315
• Log P: 2.621315
• Molar Refractivity: 96.4684 cm^3
• Polarizability: 38.555225 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A