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

C18H25BN2O4 — CID 129353879

IUPACtert-butyl 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)cc2ncccc21
InChIInChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-13-9-8-10-20-12(13)11-14(21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKeyKKWSUYNFFPTPDD-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.12
Rot. Bonds1

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

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 129353879) has the molecular formula C18H25BN2O4 and a molecular weight of 344.22 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID129353879
Molecular FormulaC18H25BN2O4
Molecular Weight344.22 g/mol
Exact Mass344.19
IUPAC Nametert-butyl 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)cc2ncccc21
InChIInChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-13-9-8-10-20-12(13)11-14(21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKeyKKWSUYNFFPTPDD-UHFFFAOYSA-N
XLogP3.12
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.12
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 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 164886180
tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
CID 178183334
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 pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazolo[3,4-b]pyridine-1-carboxylate
CID 156688526
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine-1-carboxylate;ethane
CID 168928563
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 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 164553791
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl 2-pyrrolo[3,2-b]pyridin-1-ylacetate
CID 135080166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 129353879) is tert-butyl 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 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 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)cc2ncccc21.
What is the InChIKey of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is KKWSUYNFFPTPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-13-9-8-10-20-12(13)11-14(21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3.
What are the key properties of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 129353879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).