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

C16H21BFNO3 — CID 166609103

IUPAC1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2cc(F)cc(N3CCCC3=O)c2)OC1(C)C
InChIInChI=1S/C16H21BFNO3/c1-15(2)16(3,4)22-17(21-15)11-8-12(18)10-13(9-11)19-7-5-6-14(19)20/h8-10H,5-7H2,1-4H3
InChIKeyRJXAYBWCEBQXEX-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.25
Rot. Bonds2

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

1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 166609103) has the molecular formula C16H21BFNO3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
PubChem CID166609103
Molecular FormulaC16H21BFNO3
Molecular Weight305.16 g/mol
Exact Mass305.16
IUPAC Name1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2cc(F)cc(N3CCCC3=O)c2)OC1(C)C
InChIInChI=1S/C16H21BFNO3/c1-15(2)16(3,4)22-17(21-15)11-8-12(18)10-13(9-11)19-7-5-6-14(19)20/h8-10H,5-7H2,1-4H3
InChIKeyRJXAYBWCEBQXEX-UHFFFAOYSA-N
XLogP2.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.25
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

1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 90707105
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 75486712
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131270405
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609170
1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609122
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
CID 166609060
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one
CID 171111943
1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 847897
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one
CID 167720398
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
CID 176730990

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 166609103) is 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is CC1(C)OB(c2cc(F)cc(N3CCCC3=O)c2)OC1(C)C.
What is the InChIKey of 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is RJXAYBWCEBQXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO3/c1-15(2)16(3,4)22-17(21-15)11-8-12(18)10-13(9-11)19-7-5-6-14(19)20/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 305.16 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166609103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).