[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid

C17H21BN2O5 — CID 145054027

IUPAC[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCN1CCCC1=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H21BN2O5/c21-16(7-9-20-8-3-6-17(20)22)19-15(18(23)24)10-12-11-25-14-5-2-1-4-13(12)14/h1-2,4-5,11,15,23-24H,3,6-10H2,(H,19,21)
InChIKeyKLEUVJSQTIKBHS-UHFFFAOYSA-N
MW344.18 g/mol
LogP0.48
Rot. Bonds7

About [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid (PubChem CID 145054027) has the molecular formula C17H21BN2O5 and a molecular weight of 344.18 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
PubChem CID145054027
Molecular FormulaC17H21BN2O5
Molecular Weight344.18 g/mol
Exact Mass344.15
IUPAC Name[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCN1CCCC1=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H21BN2O5/c21-16(7-9-20-8-3-6-17(20)22)19-15(18(23)24)10-12-11-25-14-5-2-1-4-13(12)14/h1-2,4-5,11,15,23-24H,3,6-10H2,(H,19,21)
InChIKeyKLEUVJSQTIKBHS-UHFFFAOYSA-N
XLogP0.48
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 140880189
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 159355701
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(3-oxomorpholin-4-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxo-1,3-oxazinan-3-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 159411341
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid
CID 145054023
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid
CID 166523979
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
1-[2-(1-benzofuran-3-ylmethylamino)propyl]pyrrolidin-2-one
CID 80700350
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid (CID 145054027) is [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid is O=C(CCN1CCCC1=O)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is KLEUVJSQTIKBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O5/c21-16(7-9-20-8-3-6-17(20)22)19-15(18(23)24)10-12-11-25-14-5-2-1-4-13(12)14/h1-2,4-5,11,15,23-24H,3,6-10H2,(H,19,21).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 344.18 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 145054027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).