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

C14H20BNO4 — CID 162387085

IUPAC[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1ncccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BNO4/c1-10(17)18-9-12-11(7-6-8-16-12)15-19-13(2,3)14(4,5)20-15/h6-8H,9H2,1-5H3
InChIKeyQSUVLPZEWORDKD-UHFFFAOYSA-N
MW277.13 g/mol
LogP1.44
Rot. Bonds3

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

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate (PubChem CID 162387085) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
PubChem CID162387085
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1ncccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BNO4/c1-10(17)18-9-12-11(7-6-8-16-12)15-19-13(2,3)14(4,5)20-15/h6-8H,9H2,1-5H3
InChIKeyQSUVLPZEWORDKD-UHFFFAOYSA-N
XLogP1.44
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-2-pyridinyl)methyl acetate
CID 10633060
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
CID 175894722
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 86222923
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone
CID 174070914
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
N-methoxy-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 75487227
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952
2-(2-acetyloxyethyl)pyridine-3-carboxylic acid
CID 166055626
(4-methoxy-3-methyl-2-pyridinyl)methyl acetate
CID 10584009
[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 140925901

Frequently Asked Questions

What is the IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate?
The IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate (CID 162387085) is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate.
What is the SMILES notation for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate?
The canonical SMILES for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate is CC(=O)OCc1ncccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate?
The InChIKey is QSUVLPZEWORDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-10(17)18-9-12-11(7-6-8-16-12)15-19-13(2,3)14(4,5)20-15/h6-8H,9H2,1-5H3.
What are the key properties of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate?
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate has a molecular weight of 277.13 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate is sourced from PubChem (CID 162387085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).