tert-butyl 2-methyl-3-oxopiperazine-1-carboxylate

• ChemBase ID: 63711
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(N(C(=O)OC(C)(C)C)CCNC1=O)C
• Canonical SMILES: CC1C(=O)NCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-7-8(13)11-5-6-12(7)9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,13)
• InChIKey: KKVKQTLLEBWZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-3-oxopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-methyl-3-oxopiperazine-1-carboxylate
• Synonyms: 1-Boc-2-methyl-3-oxopiperazine; tert-Butyl 2-methyl-3-oxo-piperazine-1-carboxylate

Database IDs

• CAS Number: 76003-30-0
• MDL Number: MFCD06803995
• PubChem SID: 162029450
• PubChem CID: 12638300

CALCULATED PROPERTIES

• Acid pKa: 14.232931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38227063
• LogD (pH = 7.4): 0.3822706
• Log P: 0.38227063
• Molar Refractivity: 55.0169 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%