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

C17H26BNO7S — CID 59353591

IUPACethyl 2-(2-methylsulfonylethoxy)-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)cnc1OCCS(C)(=O)=O
InChIInChI=1S/C17H26BNO7S/c1-7-23-15(20)13-10-12(18-25-16(2,3)17(4,5)26-18)11-19-14(13)24-8-9-27(6,21)22/h10-11H,7-9H2,1-6H3
InChIKeyMBIQMZFNHJRXDX-UHFFFAOYSA-N
MW399.27 g/mol
LogP0.98
Rot. Bonds7

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

ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 59353591) has the molecular formula C17H26BNO7S and a molecular weight of 399.27 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
PubChem CID59353591
Molecular FormulaC17H26BNO7S
Molecular Weight399.27 g/mol
Exact Mass399.15
IUPAC Nameethyl 2-(2-methylsulfonylethoxy)-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)cnc1OCCS(C)(=O)=O
InChIInChI=1S/C17H26BNO7S/c1-7-23-15(20)13-10-12(18-25-16(2,3)17(4,5)26-18)11-19-14(13)24-8-9-27(6,21)22/h10-11H,7-9H2,1-6H3
InChIKeyMBIQMZFNHJRXDX-UHFFFAOYSA-N
XLogP0.98
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58255769
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 90286437
N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide
CID 90102129
2-methyl-N-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 168678105
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172741642
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
CID 175030972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 59353591) is ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-methylsulfonylethoxy)-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)cnc1OCCS(C)(=O)=O.
What is the InChIKey of ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is MBIQMZFNHJRXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO7S/c1-7-23-15(20)13-10-12(18-25-16(2,3)17(4,5)26-18)11-19-14(13)24-8-9-27(6,21)22/h10-11H,7-9H2,1-6H3.
What are the key properties of ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 59353591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).