2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride

C17H27BClNO4 — CID 90156342

IUPAC2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
SMILESCC1(C)OB(c2ccnc(OCC3CCOCC3)c2)OC1(C)C.Cl
InChIInChI=1S/C17H26BNO4.ClH/c1-16(2)17(3,4)23-18(22-16)14-5-8-19-15(11-14)21-12-13-6-9-20-10-7-13;/h5,8,11,13H,6-7,9-10,12H2,1-4H3;1H
InChIKeyWPMZWCQOELFKJS-UHFFFAOYSA-N
MW355.67 g/mol
LogP2.61
Rot. Bonds4

About 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride

2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride (PubChem CID 90156342) has the molecular formula C17H27BClNO4 and a molecular weight of 355.67 g/mol. Its IUPAC name is 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride.

Molecular Properties

Compound Name2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
PubChem CID90156342
Molecular FormulaC17H27BClNO4
Molecular Weight355.67 g/mol
Exact Mass355.17
IUPAC Name2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
SMILESCC1(C)OB(c2ccnc(OCC3CCOCC3)c2)OC1(C)C.Cl
InChIInChI=1S/C17H26BNO4.ClH/c1-16(2)17(3,4)23-18(22-16)14-5-8-19-15(11-14)21-12-13-6-9-20-10-7-13;/h5,8,11,13H,6-7,9-10,12H2,1-4H3;1H
InChIKeyWPMZWCQOELFKJS-UHFFFAOYSA-N
XLogP2.61
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.67
LogP ≤ 52.61
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 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?
The IUPAC name of 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride (CID 90156342) is 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride.
What is the SMILES notation for 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?
The canonical SMILES for 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride is CC1(C)OB(c2ccnc(OCC3CCOCC3)c2)OC1(C)C.Cl.
What is the InChIKey of 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?
The InChIKey is WPMZWCQOELFKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4.ClH/c1-16(2)17(3,4)23-18(22-16)14-5-8-19-15(11-14)21-12-13-6-9-20-10-7-13;/h5,8,11,13H,6-7,9-10,12H2,1-4H3;1H.
What are the key properties of 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?
2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride has a molecular weight of 355.67 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride is sourced from PubChem (CID 90156342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).