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

C13H14BNO4 — CID 141444815

IUPAC[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
SMILESCN1CCC(O)(C#Cc2cccc(B(O)O)c2)C1=O
InChIInChI=1S/C13H14BNO4/c1-15-8-7-13(17,12(15)16)6-5-10-3-2-4-11(9-10)14(18)19/h2-4,9,17-19H,7-8H2,1H3
InChIKeyAVLJCALCRVFUBY-UHFFFAOYSA-N
MW259.07 g/mol
LogP-1.69
Rot. Bonds1

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

[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid (PubChem CID 141444815) has the molecular formula C13H14BNO4 and a molecular weight of 259.07 g/mol. Its IUPAC name is [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
PubChem CID141444815
Molecular FormulaC13H14BNO4
Molecular Weight259.07 g/mol
Exact Mass259.10
IUPAC Name[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
SMILESCN1CCC(O)(C#Cc2cccc(B(O)O)c2)C1=O
InChIInChI=1S/C13H14BNO4/c1-15-8-7-13(17,12(15)16)6-5-10-3-2-4-11(9-10)14(18)19/h2-4,9,17-19H,7-8H2,1H3
InChIKeyAVLJCALCRVFUBY-UHFFFAOYSA-N
XLogP-1.69
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid?
The IUPAC name of [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid (CID 141444815) is [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid?
The canonical SMILES for [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid is CN1CCC(O)(C#Cc2cccc(B(O)O)c2)C1=O.
What is the InChIKey of [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid?
The InChIKey is AVLJCALCRVFUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO4/c1-15-8-7-13(17,12(15)16)6-5-10-3-2-4-11(9-10)14(18)19/h2-4,9,17-19H,7-8H2,1H3.
What are the key properties of [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid?
[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid has a molecular weight of 259.07 g/mol, XLogP of -1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid is sourced from PubChem (CID 141444815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).