tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate

C18H21BrClN3O4 — CID 118598794

IUPACtert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(C2)NC(=O)c2c(Cl)cc(Br)c(=O)n21
InChIInChI=1S/C18H21BrClN3O4/c1-17(2,3)27-16(26)22-9-4-5-10(22)8-18(7-9)21-14(24)13-12(20)6-11(19)15(25)23(13)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,24)
InChIKeyCINFQHPFYMWEKH-UHFFFAOYSA-N
MW458.74 g/mol
LogP3.22
Rot. Bonds

About tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate

tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate (PubChem CID 118598794) has the molecular formula C18H21BrClN3O4 and a molecular weight of 458.74 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
PubChem CID118598794
Molecular FormulaC18H21BrClN3O4
Molecular Weight458.74 g/mol
Exact Mass457.04
IUPAC Nametert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(C2)NC(=O)c2c(Cl)cc(Br)c(=O)n21
InChIInChI=1S/C18H21BrClN3O4/c1-17(2,3)27-16(26)22-9-4-5-10(22)8-18(7-9)21-14(24)13-12(20)6-11(19)15(25)23(13)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,24)
InChIKeyCINFQHPFYMWEKH-UHFFFAOYSA-N
XLogP3.22
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate with MolForge

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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'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate (CID 118598794) is tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC1(C2)NC(=O)c2c(Cl)cc(Br)c(=O)n21.
What is the InChIKey of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
The InChIKey is CINFQHPFYMWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O4/c1-17(2,3)27-16(26)22-9-4-5-10(22)8-18(7-9)21-14(24)13-12(20)6-11(19)15(25)23(13)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate has a molecular weight of 458.74 g/mol, XLogP of 3.22, 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'-8-azabicyclo[3.2.1]octane]-8'-carboxylate is sourced from PubChem (CID 118598794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).