ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate

C16H21BN2O4 — CID 71280674

IUPACethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12
InChIInChI=1S/C16H21BN2O4/c1-6-21-14(20)12-9-18-13-8-7-11(10-19(12)13)17-22-15(2,3)16(4,5)23-17/h7-10H,6H2,1-5H3
InChIKeyUOHSOCKLCAQGPH-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.81
Rot. Bonds3

About ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate

ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 71280674) has the molecular formula C16H21BN2O4 and a molecular weight of 316.17 g/mol. Its IUPAC name is ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID71280674
Molecular FormulaC16H21BN2O4
Molecular Weight316.17 g/mol
Exact Mass316.16
IUPAC Nameethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12
InChIInChI=1S/C16H21BN2O4/c1-6-21-14(20)12-9-18-13-8-7-11(10-19(12)13)17-22-15(2,3)16(4,5)23-17/h7-10H,6H2,1-5H3
InChIKeyUOHSOCKLCAQGPH-UHFFFAOYSA-N
XLogP1.81
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.81
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 ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate (CID 71280674) is ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12.
What is the InChIKey of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is UOHSOCKLCAQGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4/c1-6-21-14(20)12-9-18-13-8-7-11(10-19(12)13)17-22-15(2,3)16(4,5)23-17/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 71280674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).