tert-butyl 4-[4-(pentafluorophenoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 97366
• Molecular Formular: C21H20F5N3O4
• Molecular Mass: 473.393216
• Monoisotopic Mass: 473.13739724
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)F)F
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C21H20F5N3O4/c1-21(2,3)33-20(31)29-8-6-28(7-9-29)12-10-11(4-5-27-12)19(30)32-18-16(25)14(23)13(22)15(24)17(18)26/h4-5,10H,6-9H2,1-3H3
• InChIKey: XHATYMDMSNXMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(pentafluorophenoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(pentafluorophenoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: pentafluorophenyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinate; Pentafluorophenyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinate 90%

Database IDs

• CAS Number: 944450-81-1
• MDL Number: MFCD09966147
• PubChem SID: 162083976
• PubChem CID: 43811038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.536687
• LogD (pH = 7.4): 4.5797057
• Log P: 4.5802846
• Molar Refractivity: 107.2786 cm^3
• Polarizability: 39.38405 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%