tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

C18H25BN2O4 — CID 18525862

IUPACtert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKeyMMXDKXUKSKMROG-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (PubChem CID 18525862) has the molecular formula C18H25BN2O4 and a molecular weight of 344.22 g/mol. Its IUPAC name is tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
PubChem CID18525862
Molecular FormulaC18H25BN2O4
Molecular Weight344.22 g/mol
Exact Mass344.19
IUPAC Nametert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKeyMMXDKXUKSKMROG-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (CID 18525862) is tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The InChIKey is MMXDKXUKSKMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3.
What are the key properties of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is sourced from PubChem (CID 18525862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).