[3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid

C14H14BF2NO3 — CID 155729014

IUPAC[3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid
SMILESCN1CCC(C#Cc2cccc(B(O)O)c2)(C(F)F)C1=O
InChIInChI=1S/C14H14BF2NO3/c1-18-8-7-14(12(16)17,13(18)19)6-5-10-3-2-4-11(9-10)15(20)21/h2-4,9,12,20-21H,7-8H2,1H3
InChIKeyGOPJJNCBZGLKRQ-UHFFFAOYSA-N
MW293.08 g/mol
LogP-0.17
Rot. Bonds2

About [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid

[3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid (PubChem CID 155729014) has the molecular formula C14H14BF2NO3 and a molecular weight of 293.08 g/mol. Its IUPAC name is [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid
PubChem CID155729014
Molecular FormulaC14H14BF2NO3
Molecular Weight293.08 g/mol
Exact Mass293.10
IUPAC Name[3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid
SMILESCN1CCC(C#Cc2cccc(B(O)O)c2)(C(F)F)C1=O
InChIInChI=1S/C14H14BF2NO3/c1-18-8-7-14(12(16)17,13(18)19)6-5-10-3-2-4-11(9-10)15(20)21/h2-4,9,12,20-21H,7-8H2,1H3
InChIKeyGOPJJNCBZGLKRQ-UHFFFAOYSA-N
XLogP-0.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
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-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid?
The IUPAC name of [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid (CID 155729014) is [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid?
The canonical SMILES for [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid is CN1CCC(C#Cc2cccc(B(O)O)c2)(C(F)F)C1=O.
What is the InChIKey of [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid?
The InChIKey is GOPJJNCBZGLKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BF2NO3/c1-18-8-7-14(12(16)17,13(18)19)6-5-10-3-2-4-11(9-10)15(20)21/h2-4,9,12,20-21H,7-8H2,1H3.
What are the key properties of [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid?
[3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid has a molecular weight of 293.08 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(difluoromethyl)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boronic acid is sourced from PubChem (CID 155729014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).