tert-butyl 4-[3-(6-chloropyridin-3-yl)-2-methyl-3-oxopropyl]piperazine-1-carboxylate

• ChemBase ID: 808985
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: C(=O)(C(CN1CCN(CC1)C(=O)OC(C)(C)C)C)c1cnc(cc1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)CC(C(=O)c1ccc(nc1)Cl)C)OC(C)(C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-13(16(23)14-5-6-15(19)20-11-14)12-21-7-9-22(10-8-21)17(24)25-18(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3
• InChIKey: FYLGAYNTYMYBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(6-chloropyridin-3-yl)-2-methyl-3-oxopropyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(6-chloropyridin-3-yl)-2-methyl-3-oxopropyl]piperazine-1-carboxylate
• Synonyms: 1-(6-CHLORO-PYRIDIN-3-YL)-2-METHYL-3-(4-BOC-PIPERAZIN-1-YL)-PROPAN-1-ONE

Database IDs

• CAS Number: 886365-66-8

CALCULATED PROPERTIES

• Acid pKa: 15.692766
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7939727
• LogD (pH = 7.4): 2.530769
• Log P: 2.556205
• Molar Refractivity: 98.6234 cm^3
• Polarizability: 38.089188 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%