2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C20H33BN2O3 — CID 154575228

IUPAC2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)N1CCC(COc2ncccc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C20H33BN2O3/c1-18(2,3)23-12-10-15(13-23)14-24-17-16(9-8-11-22-17)21-25-19(4,5)20(6,7)26-21/h8-9,11,15H,10,12-14H2,1-7H3
InChIKeyJUIGQAXLIJZTNA-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.88
Rot. Bonds4

About 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 154575228) has the molecular formula C20H33BN2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID154575228
Molecular FormulaC20H33BN2O3
Molecular Weight360.31 g/mol
Exact Mass360.26
IUPAC Name2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)N1CCC(COc2ncccc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C20H33BN2O3/c1-18(2,3)23-12-10-15(13-23)14-24-17-16(9-8-11-22-17)21-25-19(4,5)20(6,7)26-21/h8-9,11,15H,10,12-14H2,1-7H3
InChIKeyJUIGQAXLIJZTNA-UHFFFAOYSA-N
XLogP2.88
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.88
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-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 154575228) is 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)N1CCC(COc2ncccc2B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is JUIGQAXLIJZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O3/c1-18(2,3)23-12-10-15(13-23)14-24-17-16(9-8-11-22-17)21-25-19(4,5)20(6,7)26-21/h8-9,11,15H,10,12-14H2,1-7H3.
What are the key properties of 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 360.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrrolidin-3-yl)methoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 154575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).