tert-butyl 2-(dimethylcarbamoyl)piperazine-1-carboxylate

• ChemBase ID: 62929
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: N1(C(C(=O)N(C)C)CNCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)OC(C)(C)C)N(C)C
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-6-13-8-9(15)10(16)14(4)5/h9,13H,6-8H2,1-5H3
• InChIKey: UICYAEUMHPGMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(dimethylcarbamoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(dimethylcarbamoyl)piperazine-1-carboxylate
• Synonyms: 2-Dimethylcarbamoyl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD18381443
• PubChem SID: 162028668
• PubChem CID: 45072789

CALCULATED PROPERTIES

• Acid pKa: 16.83026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6807768
• LogD (pH = 7.4): -0.27951092
• Log P: -0.115264654
• Molar Refractivity: 67.8894 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false