5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine

C16H23BN2O3 — CID 89169123

IUPAC5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine
SMILESC=C1OB(c2ccc(OCCN3CCCC3)nc2)OC1(C)C
InChIInChI=1S/C16H23BN2O3/c1-13-16(2,3)22-17(21-13)14-6-7-15(18-12-14)20-11-10-19-8-4-5-9-19/h6-7,12H,1,4-5,8-11H2,2-3H3
InChIKeyKMZNDNJXWCZDFY-UHFFFAOYSA-N
MW302.18 g/mol
LogP1.59
Rot. Bonds5

About 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine

5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine (PubChem CID 89169123) has the molecular formula C16H23BN2O3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine.

Molecular Properties

Compound Name5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine
PubChem CID89169123
Molecular FormulaC16H23BN2O3
Molecular Weight302.18 g/mol
Exact Mass302.18
IUPAC Name5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine
SMILESC=C1OB(c2ccc(OCCN3CCCC3)nc2)OC1(C)C
InChIInChI=1S/C16H23BN2O3/c1-13-16(2,3)22-17(21-13)14-6-7-15(18-12-14)20-11-10-19-8-4-5-9-19/h6-7,12H,1,4-5,8-11H2,2-3H3
InChIKeyKMZNDNJXWCZDFY-UHFFFAOYSA-N
XLogP1.59
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 51.59
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 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine?
The IUPAC name of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine (CID 89169123) is 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine.
What is the SMILES notation for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine?
The canonical SMILES for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine is C=C1OB(c2ccc(OCCN3CCCC3)nc2)OC1(C)C.
What is the InChIKey of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine?
The InChIKey is KMZNDNJXWCZDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O3/c1-13-16(2,3)22-17(21-13)14-6-7-15(18-12-14)20-11-10-19-8-4-5-9-19/h6-7,12H,1,4-5,8-11H2,2-3H3.
What are the key properties of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine?
5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine has a molecular weight of 302.18 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine is sourced from PubChem (CID 89169123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).