tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate

• ChemBase ID: 261852
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C(=O)(N1CCN(C(=O)CN)CC1)OC(C)(C)C
• Canonical SMILES: NCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8,12H2,1-3H3
• InChIKey: ZZJVMJWYXXRNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate; tert-butyl 4-glycyl-1-piperazinecarboxylate

Database IDs

• CAS Number: 352359-09-2
• MDL Number: MFCD10011045
• PubChem SID: 164317762
• PubChem CID: 28505547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2476945
• LogD (pH = 7.4): -1.5636052
• Log P: -0.7598013
• Molar Refractivity: 63.3695 cm^3
• Polarizability: 24.94813 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.918

Product Information

• Purity: 95%