tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate

C16H17BrClF2N3O4 — CID 118604451

IUPACtert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C16H17BrClF2N3O4/c1-14(2,3)27-13(26)22-5-4-15(19,20)16(7-22)21-11(24)10-9(18)6-8(17)12(25)23(10)16/h6H,4-5,7H2,1-3H3,(H,21,24)
InChIKeyHEXHWGPLKNVVKF-UHFFFAOYSA-N
MW468.68 g/mol
LogP2.94
Rot. Bonds

About tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate

tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate (PubChem CID 118604451) has the molecular formula C16H17BrClF2N3O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
PubChem CID118604451
Molecular FormulaC16H17BrClF2N3O4
Molecular Weight468.68 g/mol
Exact Mass467.01
IUPAC Nametert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C16H17BrClF2N3O4/c1-14(2,3)27-13(26)22-5-4-15(19,20)16(7-22)21-11(24)10-9(18)6-8(17)12(25)23(10)16/h6H,4-5,7H2,1-3H3,(H,21,24)
InChIKeyHEXHWGPLKNVVKF-UHFFFAOYSA-N
XLogP2.94
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate (CID 118604451) is tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The InChIKey is HEXHWGPLKNVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClF2N3O4/c1-14(2,3)27-13(26)22-5-4-15(19,20)16(7-22)21-11(24)10-9(18)6-8(17)12(25)23(10)16/h6H,4-5,7H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate has a molecular weight of 468.68 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118604451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).