tert-butyl 3-(methylcarbamoyl)piperazine-1-carboxylate

• ChemBase ID: 62703
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C(=O)(N1CC(C(=O)NC)NCC1)OC(C)(C)C
• Canonical SMILES: CNC(=O)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-6-5-13-8(7-14)9(15)12-4/h8,13H,5-7H2,1-4H3,(H,12,15)
• InChIKey: LLMQGLJMJBYWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methylcarbamoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(methylcarbamoyl)piperazine-1-carboxylate
• Synonyms: 3-Methylcarbamoyl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606048
• PubChem SID: 162028442
• PubChem CID: 66509336

CALCULATED PROPERTIES

• Acid pKa: 15.655334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2374729
• LogD (pH = 7.4): -0.37533623
• Log P: -0.3389407
• Molar Refractivity: 62.9927 cm^3
• Polarizability: 24.94813 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false