tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate

C18H24BBrN2O4 — CID 164886180

IUPACtert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2ncc(Br)cc21
InChIInChI=1S/C18H24BBrN2O4/c1-16(2,3)24-15(23)22-13-8-11(20)10-21-12(13)9-14(22)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3
InChIKeyFLCXAYNUPDYDMM-UHFFFAOYSA-N
MW423.12 g/mol
LogP3.88
Rot. Bonds1

About tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 164886180) has the molecular formula C18H24BBrN2O4 and a molecular weight of 423.12 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID164886180
Molecular FormulaC18H24BBrN2O4
Molecular Weight423.12 g/mol
Exact Mass422.10
IUPAC Nametert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2ncc(Br)cc21
InChIInChI=1S/C18H24BBrN2O4/c1-16(2,3)24-15(23)22-13-8-11(20)10-21-12(13)9-14(22)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3
InChIKeyFLCXAYNUPDYDMM-UHFFFAOYSA-N
XLogP3.88
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.12
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate
CID 162071282
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
CID 140746118
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127
tert-butyl 7-bromospiro[3H-pyrido[2,3-b][1,4]oxazine-2,1'-cyclopropane]-1-carboxylate
CID 167526897
tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
CID 178183334
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine-1-carboxylate;ethane
CID 168928563
tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 140747680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 164886180) is tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2ncc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is FLCXAYNUPDYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BBrN2O4/c1-16(2,3)24-15(23)22-13-8-11(20)10-21-12(13)9-14(22)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3.
What are the key properties of tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 423.12 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 164886180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).