2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine

C16H23BF2N2O2 — CID 140726673

IUPAC2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C
InChIInChI=1S/C16H23BF2N2O2/c1-12-15(2,3)23-17(22-12)13-4-5-14(20-10-13)6-8-21-9-7-16(18,19)11-21/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyWBYRPGUTILINHB-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 140726673) has the molecular formula C16H23BF2N2O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID140726673
Molecular FormulaC16H23BF2N2O2
Molecular Weight324.18 g/mol
Exact Mass324.18
IUPAC Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C
InChIInChI=1S/C16H23BF2N2O2/c1-12-15(2,3)23-17(22-12)13-4-5-14(20-10-13)6-8-21-9-7-16(18,19)11-21/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyWBYRPGUTILINHB-UHFFFAOYSA-N
XLogP1.87
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 140726673) is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C.
What is the InChIKey of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is WBYRPGUTILINHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BF2N2O2/c1-12-15(2,3)23-17(22-12)13-4-5-14(20-10-13)6-8-21-9-7-16(18,19)11-21/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 324.18 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 140726673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).