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

C18H23BFNO3 — CID 171111943

IUPAC1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(C(F)=Cc2ccc(N3CCCC3=O)cc2)OC1(C)C
InChIInChI=1S/C18H23BFNO3/c1-17(2)18(3,4)24-19(23-17)15(20)12-13-7-9-14(10-8-13)21-11-5-6-16(21)22/h7-10,12H,5-6,11H2,1-4H3
InChIKeyXAXKLMBOKGFEJY-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.76
Rot. Bonds3

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

1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one (PubChem CID 171111943) has the molecular formula C18H23BFNO3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one
PubChem CID171111943
Molecular FormulaC18H23BFNO3
Molecular Weight331.20 g/mol
Exact Mass331.18
IUPAC Name1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(C(F)=Cc2ccc(N3CCCC3=O)cc2)OC1(C)C
InChIInChI=1S/C18H23BFNO3/c1-17(2)18(3,4)24-19(23-17)15(20)12-13-7-9-14(10-8-13)21-11-5-6-16(21)22/h7-10,12H,5-6,11H2,1-4H3
InChIKeyXAXKLMBOKGFEJY-UHFFFAOYSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 75486712
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
1-(4-ethenylphenyl)azepan-2-one
CID 155576688
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
CID 171111965
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylideneamino]guanidine
CID 168590474
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one (CID 171111943) is 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one is CC1(C)OB(C(F)=Cc2ccc(N3CCCC3=O)cc2)OC1(C)C.
What is the InChIKey of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one?
The InChIKey is XAXKLMBOKGFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFNO3/c1-17(2)18(3,4)24-19(23-17)15(20)12-13-7-9-14(10-8-13)21-11-5-6-16(21)22/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one?
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one has a molecular weight of 331.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 171111943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).