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

• ChemBase ID: 55154
• Molecular Formular: C11H22ClN3O3
• Molecular Mass: 279.76368
• Monoisotopic Mass: 279.13496926
• SMILES: C1N(CCN(C1)C(=O)CN)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: NCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H21N3O3.ClH/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;/h4-8,12H2,1-3H3;1H
• InChIKey: WMXGPYSLNPZGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate hydrochloride
• Synonyms: tert-Butyl 4-glycylpiperazine-1-carboxylate hydrochloride

Database IDs

• CAS Number: 352359-09-2
• MDL Number: MFCD13857455
• PubChem SID: 162059917
• PubChem CID: 54759044

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false