[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid

C10H10BClO3 — CID 175781781

IUPAC[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
SMILESOB(O)[C@H](Cl)Cc1coc2ccccc12
InChIInChI=1S/C10H10BClO3/c12-10(11(13)14)5-7-6-15-9-4-2-1-3-8(7)9/h1-4,6,10,13-14H,5H2/t10-/m1/s1
InChIKeyJKXFODLCAGZWKA-SNVBAGLBSA-N
MW224.45 g/mol
LogP1.59
Rot. Bonds3

About [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid

[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid (PubChem CID 175781781) has the molecular formula C10H10BClO3 and a molecular weight of 224.45 g/mol. Its IUPAC name is [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid.

Molecular Properties

Compound Name[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
PubChem CID175781781
Molecular FormulaC10H10BClO3
Molecular Weight224.45 g/mol
Exact Mass224.04
IUPAC Name[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
SMILESOB(O)[C@H](Cl)Cc1coc2ccccc12
InChIInChI=1S/C10H10BClO3/c12-10(11(13)14)5-7-6-15-9-4-2-1-3-8(7)9/h1-4,6,10,13-14H,5H2/t10-/m1/s1
InChIKeyJKXFODLCAGZWKA-SNVBAGLBSA-N
XLogP1.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
1-amino-3-(1-benzofuran-3-yl)propan-2-ol
CID 116859204
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
2-(aminomethyl)-3-(1-benzofuran-3-yl)propan-1-ol
CID 80702163
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
1-(1-benzofuran-3-yl)butan-2-amine
CID 80702281
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046897
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid?
The IUPAC name of [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid (CID 175781781) is [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid.
What is the SMILES notation for [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid?
The canonical SMILES for [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid is OB(O)[C@H](Cl)Cc1coc2ccccc12.
What is the InChIKey of [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid?
The InChIKey is JKXFODLCAGZWKA-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H10BClO3/c12-10(11(13)14)5-7-6-15-9-4-2-1-3-8(7)9/h1-4,6,10,13-14H,5H2/t10-/m1/s1.
What are the key properties of [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid?
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid has a molecular weight of 224.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid is sourced from PubChem (CID 175781781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).