5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C20H28BClN2O3 — CID 53410918

IUPAC5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1[nH]ccc1COc1cnc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H28BClN2O3/c1-18(2,3)16-13(8-9-23-16)12-25-14-10-15(17(22)24-11-14)21-26-19(4,5)20(6,7)27-21/h8-11,23H,12H2,1-7H3
InChIKeyJUCHCPXNXLHFQU-UHFFFAOYSA-N
MW390.72 g/mol
LogP4.24
Rot. Bonds4

About 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 53410918) has the molecular formula C20H28BClN2O3 and a molecular weight of 390.72 g/mol. Its IUPAC name is 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID53410918
Molecular FormulaC20H28BClN2O3
Molecular Weight390.72 g/mol
Exact Mass390.19
IUPAC Name5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1[nH]ccc1COc1cnc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H28BClN2O3/c1-18(2,3)16-13(8-9-23-16)12-25-14-10-15(17(22)24-11-14)21-26-19(4,5)20(6,7)27-21/h8-11,23H,12H2,1-7H3
InChIKeyJUCHCPXNXLHFQU-UHFFFAOYSA-N
XLogP4.24
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.72
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 53410918) is 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)c1[nH]ccc1COc1cnc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is JUCHCPXNXLHFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BClN2O3/c1-18(2,3)16-13(8-9-23-16)12-25-14-10-15(17(22)24-11-14)21-26-19(4,5)20(6,7)27-21/h8-11,23H,12H2,1-7H3.
What are the key properties of 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 390.72 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-1H-pyrrol-3-yl)methoxy]-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 53410918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).