3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one

C18H26BFN2O3 — CID 171111421

IUPAC3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one
SMILESCC1(C)OB(C(F)=Cc2cccn(CC3CCNC3)c2=O)OC1(C)C
InChIInChI=1S/C18H26BFN2O3/c1-17(2)18(3,4)25-19(24-17)15(20)10-14-6-5-9-22(16(14)23)12-13-7-8-21-11-13/h5-6,9-10,13,21H,7-8,11-12H2,1-4H3
InChIKeyGSRQPSJPYZKROD-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.40
Rot. Bonds4

About 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one

3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one (PubChem CID 171111421) has the molecular formula C18H26BFN2O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one
PubChem CID171111421
Molecular FormulaC18H26BFN2O3
Molecular Weight348.23 g/mol
Exact Mass348.20
IUPAC Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one
SMILESCC1(C)OB(C(F)=Cc2cccn(CC3CCNC3)c2=O)OC1(C)C
InChIInChI=1S/C18H26BFN2O3/c1-17(2)18(3,4)25-19(24-17)15(20)10-14-6-5-9-22(16(14)23)12-13-7-8-21-11-13/h5-6,9-10,13,21H,7-8,11-12H2,1-4H3
InChIKeyGSRQPSJPYZKROD-UHFFFAOYSA-N
XLogP2.40
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
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 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one (CID 171111421) is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one is CC1(C)OB(C(F)=Cc2cccn(CC3CCNC3)c2=O)OC1(C)C.
What is the InChIKey of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one?
The InChIKey is GSRQPSJPYZKROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BFN2O3/c1-17(2)18(3,4)25-19(24-17)15(20)10-14-6-5-9-22(16(14)23)12-13-7-8-21-11-13/h5-6,9-10,13,21H,7-8,11-12H2,1-4H3.
What are the key properties of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one?
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one has a molecular weight of 348.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyrrolidin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 171111421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).