methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate

C14H20BNO5 — CID 58005626

IUPACmethyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)19-9-12(17)18-5/h6-8H,9H2,1-5H3
InChIKeyQMSMRWQJDYUHEC-UHFFFAOYSA-N
MW293.13 g/mol
LogP0.93
Rot. Bonds4

About methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate

methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate (PubChem CID 58005626) has the molecular formula C14H20BNO5 and a molecular weight of 293.13 g/mol. Its IUPAC name is methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
PubChem CID58005626
Molecular FormulaC14H20BNO5
Molecular Weight293.13 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)19-9-12(17)18-5/h6-8H,9H2,1-5H3
InChIKeyQMSMRWQJDYUHEC-UHFFFAOYSA-N
XLogP0.93
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate with MolForge

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Related Compounds

2-Ethoxypyridine-3-boronic acid
CID 11309733
2-Ethoxypyridine-5-boronic Acid
CID 12012237
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16217714
2-(Pyridin-2-yloxy)propanoic acid
CID 20311069
Pyridin-2-yl Acetate
CID 11400803
2-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 17750166
2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44754862
Ethyl 2-(pyridin-3-yloxy)acetate
CID 4763754
6-Hexyloxypyridine-3-boronic acid
CID 22112571
(6-Butoxypyridin-3-yl)boronic acid
CID 45116227
(6-Propoxypyridin-3-yl)boronic acid
CID 46739386
Pyridin-2-yl 2,2-dimethylpropanoate
CID 13140422

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate (CID 58005626) is methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate is COC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?
The InChIKey is QMSMRWQJDYUHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)19-9-12(17)18-5/h6-8H,9H2,1-5H3.
What are the key properties of methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?
methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate has a molecular weight of 293.13 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 58005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).