ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C21H26BNO5 — CID 140810608

IUPACethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H26BNO5/c1-7-26-19(25)16-13-17(22-27-20(3,4)21(5,6)28-22)14(2)23(18(16)24)15-11-9-8-10-12-15/h8-13H,7H2,1-6H3
InChIKeyYRSFBCZIEUFTHX-UHFFFAOYSA-N
MW383.25 g/mol
LogP2.62
Rot. Bonds4

About ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 140810608) has the molecular formula C21H26BNO5 and a molecular weight of 383.25 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
PubChem CID140810608
Molecular FormulaC21H26BNO5
Molecular Weight383.25 g/mol
Exact Mass383.19
IUPAC Nameethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H26BNO5/c1-7-26-19(25)16-13-17(22-27-20(3,4)21(5,6)28-22)14(2)23(18(16)24)15-11-9-8-10-12-15/h8-13H,7H2,1-6H3
InChIKeyYRSFBCZIEUFTHX-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.62
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-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 140810608) is ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is YRSFBCZIEUFTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO5/c1-7-26-19(25)16-13-17(22-27-20(3,4)21(5,6)28-22)14(2)23(18(16)24)15-11-9-8-10-12-15/h8-13H,7H2,1-6H3.
What are the key properties of ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 383.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 140810608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).