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

C16H19BrClN3O4 — CID 118598947

IUPACtert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C16H19BrClN3O4/c1-15(2,3)25-14(24)20-6-4-5-16(8-20)19-12(22)11-10(18)7-9(17)13(23)21(11)16/h7H,4-6,8H2,1-3H3,(H,19,22)
InChIKeyQDFYXITXPYLOGE-UHFFFAOYSA-N
MW432.70 g/mol
LogP2.69
Rot. Bonds

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

tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate (PubChem CID 118598947) has the molecular formula C16H19BrClN3O4 and a molecular weight of 432.70 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
PubChem CID118598947
Molecular FormulaC16H19BrClN3O4
Molecular Weight432.70 g/mol
Exact Mass431.02
IUPAC Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C16H19BrClN3O4/c1-15(2,3)25-14(24)20-6-4-5-16(8-20)19-12(22)11-10(18)7-9(17)13(23)21(11)16/h7H,4-6,8H2,1-3H3,(H,19,22)
InChIKeyQDFYXITXPYLOGE-UHFFFAOYSA-N
XLogP2.69
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 52.69
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-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate (CID 118598947) is tert-butyl 6-bromo-8-chloro-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-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCCC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
The InChIKey is QDFYXITXPYLOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN3O4/c1-15(2,3)25-14(24)20-6-4-5-16(8-20)19-12(22)11-10(18)7-9(17)13(23)21(11)16/h7H,4-6,8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate?
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate has a molecular weight of 432.70 g/mol, XLogP of 2.69, 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-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118598947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).