tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate

C22H33BN2O4 — CID 59745634

IUPACtert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1nc(C)c2c(c1C)c(B1OC(C)(C)C(C)(C)O1)c(C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33BN2O4/c1-12-13(2)24-14(3)18-16(12)17(23-28-21(8,9)22(10,11)29-23)15(4)25(18)19(26)27-20(5,6)7/h1-11H3
InChIKeyDVHWKCJPTOHAMP-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 59745634) has the molecular formula C22H33BN2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID59745634
Molecular FormulaC22H33BN2O4
Molecular Weight400.33 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1nc(C)c2c(c1C)c(B1OC(C)(C)C(C)(C)O1)c(C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33BN2O4/c1-12-13(2)24-14(3)18-16(12)17(23-28-21(8,9)22(10,11)29-23)15(4)25(18)19(26)27-20(5,6)7/h1-11H3
InChIKeyDVHWKCJPTOHAMP-UHFFFAOYSA-N
XLogP4.35
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.35
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-(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 3-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]azetidine-1-carboxylate
CID 172645264
tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 167720699
tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 167467809
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 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 53468109
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 165438605
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 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 163865727
tert-butyl 3,8-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 163290744
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate (CID 59745634) is tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate is Cc1nc(C)c2c(c1C)c(B1OC(C)(C)C(C)(C)O1)c(C)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is DVHWKCJPTOHAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BN2O4/c1-12-13(2)24-14(3)18-16(12)17(23-28-21(8,9)22(10,11)29-23)15(4)25(18)19(26)27-20(5,6)7/h1-11H3.
What are the key properties of tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 400.33 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 59745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).