methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C14H20BNO4 — CID 67977255

IUPACmethyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BNO4/c1-9-7-11(12(17)18-6)16-8-10(9)15-19-13(2,3)14(4,5)20-15/h7-8H,1-6H3
InChIKeyXVHSCVVLWWLIJQ-UHFFFAOYSA-N
MW277.13 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 67977255) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID67977255
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Namemethyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BNO4/c1-9-7-11(12(17)18-6)16-8-10(9)15-19-13(2,3)14(4,5)20-15/h7-8H,1-6H3
InChIKeyXVHSCVVLWWLIJQ-UHFFFAOYSA-N
XLogP1.48
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 67977255) is methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is COC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is XVHSCVVLWWLIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-9-7-11(12(17)18-6)16-8-10(9)15-19-13(2,3)14(4,5)20-15/h7-8H,1-6H3.
What are the key properties of methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 277.13 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 67977255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).