methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylate

• ChemBase ID: 296550
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: CC(C)(C)C(=O)ON1CCNC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1NCCN(C1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)10(15)17-13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3
• InChIKey: COBNSMJSJURRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylate
• IUPAC Traditional name: methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylate
• Synonyms: (+/-)-4-Boc-piperazine-2-carboxylic acid methyl ester; Piperazine-2,4-dicarboxylic acid 4-tert-butyl 2-methyl diester; Methyl (±)-4-Boc-piperazine-2-carboxylate; (+/-)-4-N-Boc-2-哌嗪甲酸甲酯

Database IDs

• CAS Number: 129799-08-2
• MDL Number: MFCD01632465
• PubChem SID: 180682081
• PubChem CID: 45925663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5222446
• LogD (pH = 7.4): 0.66543984
• Log P: 0.66760844
• Molar Refractivity: 60.6663 cm^3
• Polarizability: 24.897724 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• 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