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

C20H24BF2NO3 — CID 155729177

IUPAC3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
SMILESCN1CCC(C#Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)(C(F)F)C1=O
InChIInChI=1S/C20H24BF2NO3/c1-18(2)19(3,4)27-21(26-18)15-8-6-7-14(13-15)9-10-20(16(22)23)11-12-24(5)17(20)25/h6-8,13,16H,11-12H2,1-5H3
InChIKeyGIVIUOKNKXIFQD-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.45
Rot. Bonds2

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

3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one (PubChem CID 155729177) has the molecular formula C20H24BF2NO3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
PubChem CID155729177
Molecular FormulaC20H24BF2NO3
Molecular Weight375.22 g/mol
Exact Mass375.18
IUPAC Name3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
SMILESCN1CCC(C#Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)(C(F)F)C1=O
InChIInChI=1S/C20H24BF2NO3/c1-18(2)19(3,4)27-21(26-18)15-8-6-7-14(13-15)9-10-20(16(22)23)11-12-24(5)17(20)25/h6-8,13,16H,11-12H2,1-5H3
InChIKeyGIVIUOKNKXIFQD-UHFFFAOYSA-N
XLogP2.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
The IUPAC name of 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one (CID 155729177) is 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one is CN1CCC(C#Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)(C(F)F)C1=O.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
The InChIKey is GIVIUOKNKXIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BF2NO3/c1-18(2)19(3,4)27-21(26-18)15-8-6-7-14(13-15)9-10-20(16(22)23)11-12-24(5)17(20)25/h6-8,13,16H,11-12H2,1-5H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one has a molecular weight of 375.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one is sourced from PubChem (CID 155729177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).