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

C14H15BrClN3O4 — CID 118599048

IUPACtert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C14H15BrClN3O4/c1-13(2,3)23-12(22)18-5-14(6-18)17-10(20)9-8(16)4-7(15)11(21)19(9)14/h4H,5-6H2,1-3H3,(H,17,20)
InChIKeySGYHGUGIRSXCKE-UHFFFAOYSA-N
MW404.65 g/mol
LogP1.91
Rot. Bonds

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

tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate (PubChem CID 118599048) has the molecular formula C14H15BrClN3O4 and a molecular weight of 404.65 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate
PubChem CID118599048
Molecular FormulaC14H15BrClN3O4
Molecular Weight404.65 g/mol
Exact Mass402.99
IUPAC Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C14H15BrClN3O4/c1-13(2,3)23-12(22)18-5-14(6-18)17-10(20)9-8(16)4-7(15)11(21)19(9)14/h4H,5-6H2,1-3H3,(H,17,20)
InChIKeySGYHGUGIRSXCKE-UHFFFAOYSA-N
XLogP1.91
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.65
LogP ≤ 51.91
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'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate (CID 118599048) is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-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'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(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'-azetidine]-1'-carboxylate?
The InChIKey is SGYHGUGIRSXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O4/c1-13(2,3)23-12(22)18-5-14(6-18)17-10(20)9-8(16)4-7(15)11(21)19(9)14/h4H,5-6H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate?
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azetidine]-1'-carboxylate has a molecular weight of 404.65 g/mol, XLogP of 1.91, 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'-azetidine]-1'-carboxylate is sourced from PubChem (CID 118599048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).