[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid

C14H16BN3O4 — CID 58343692

IUPAC[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
SMILESO=C1CCCN1CCc1nnc(-c2ccc(B(O)O)cc2)o1
InChIInChI=1S/C14H16BN3O4/c19-13-2-1-8-18(13)9-7-12-16-17-14(22-12)10-3-5-11(6-4-10)15(20)21/h3-6,20-21H,1-2,7-9H2
InChIKeyJSQJLLYYGKUXQT-UHFFFAOYSA-N
MW301.11 g/mol
LogP-0.42
Rot. Bonds5

About [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid

[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid (PubChem CID 58343692) has the molecular formula C14H16BN3O4 and a molecular weight of 301.11 g/mol. Its IUPAC name is [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
PubChem CID58343692
Molecular FormulaC14H16BN3O4
Molecular Weight301.11 g/mol
Exact Mass301.12
IUPAC Name[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
SMILESO=C1CCCN1CCc1nnc(-c2ccc(B(O)O)cc2)o1
InChIInChI=1S/C14H16BN3O4/c19-13-2-1-8-18(13)9-7-12-16-17-14(22-12)10-3-5-11(6-4-10)15(20)21/h3-6,20-21H,1-2,7-9H2
InChIKeyJSQJLLYYGKUXQT-UHFFFAOYSA-N
XLogP-0.42
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid (CID 58343692) is [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid is O=C1CCCN1CCc1nnc(-c2ccc(B(O)O)cc2)o1.
What is the InChIKey of [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The InChIKey is JSQJLLYYGKUXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN3O4/c19-13-2-1-8-18(13)9-7-12-16-17-14(22-12)10-3-5-11(6-4-10)15(20)21/h3-6,20-21H,1-2,7-9H2.
What are the key properties of [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid has a molecular weight of 301.11 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 58343692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).