ethyl 4-(2-aminoacetyl)piperazine-1-carboxylate

• ChemBase ID: 123847
• Molecular Formular: C9H17N3O3
• Molecular Mass: 215.24958
• Monoisotopic Mass: 215.12699142
• SMILES: N1(C(=O)OCC)CCN(C(=O)CN)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN
• InChI: InChI=1S/C9H17N3O3/c1-2-15-9(14)12-5-3-11(4-6-12)8(13)7-10/h2-7,10H2,1H3
• InChIKey: LYIBNYLYLUACLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-aminoacetyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-aminoacetyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(2-aminoacetyl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 162218200
• PubChem CID: 22017388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9448462
• LogD (pH = 7.4): -2.260757
• Log P: -1.456953
• Molar Refractivity: 54.3125 cm^3
• Polarizability: 21.292166 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true