tert-butyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate

• ChemBase ID: 261485
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N1CCN(C(=O)CNC)CC1)OC(C)(C)C
• Canonical SMILES: CNCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)10(16)9-13-4/h13H,5-9H2,1-4H3
• InChIKey: GZWYGKAXHXAQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD12912899
• PubChem SID: 164317395
• PubChem CID: 45791809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.303097
• LogD (pH = 7.4): -1.7516023
• Log P: -0.32722095
• Molar Refractivity: 68.1441 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%