tert-butyl 4-(azetidin-3-yl)piperazine-1-carboxylate hydrochloride

• ChemBase ID: 797450
• Molecular Formular: C12H24ClN3O2
• Molecular Mass: 277.79086
• Monoisotopic Mass: 277.1557047
• SMILES: Cl.C1CN(CCN1C(=O)OC(C)(C)C)C1CNC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CNC1)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H23N3O2.ClH/c1-12(2,3)17-11(16)15-6-4-14(5-7-15)10-8-13-9-10;/h10,13H,4-9H2,1-3H3;1H
• InChIKey: GYWVYUMNHDRQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(azetidin-3-yl)piperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 4-(azetidin-3-yl)piperazine-1-carboxylate hydrochloride
• Synonyms: tert-Butyl 4-(azetidin-3-yl)piperazine-1-carboxylate hydrochloride

Database IDs

• CAS Number: 178312-58-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.709876
• LogD (pH = 7.4): -1.6044618
• Log P: 0.46127287
• Molar Refractivity: 66.1642 cm^3
• Polarizability: 26.335466 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%