[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid

C17H19BF2N2O5 — CID 174046930

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(NC(Cc1coc2ccccc12)B(O)O)C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C17H19BF2N2O5/c19-17(20)6-3-7-22(10-17)16(24)15(23)21-14(18(25)26)8-11-9-27-13-5-2-1-4-12(11)13/h1-2,4-5,9,14,25-26H,3,6-8,10H2,(H,21,23)
InChIKeyRBKBZGQZPPJRIE-UHFFFAOYSA-N
MW380.16 g/mol
LogP0.73
Rot. Bonds4

About [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid (PubChem CID 174046930) has the molecular formula C17H19BF2N2O5 and a molecular weight of 380.16 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid
PubChem CID174046930
Molecular FormulaC17H19BF2N2O5
Molecular Weight380.16 g/mol
Exact Mass380.14
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(NC(Cc1coc2ccccc12)B(O)O)C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C17H19BF2N2O5/c19-17(20)6-3-7-22(10-17)16(24)15(23)21-14(18(25)26)8-11-9-27-13-5-2-1-4-12(11)13/h1-2,4-5,9,14,25-26H,3,6-8,10H2,(H,21,23)
InChIKeyRBKBZGQZPPJRIE-UHFFFAOYSA-N
XLogP0.73
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
CID 175836656
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[(1R)-2-(1-benzofuran-3-yl)-1-(5-thiaspiro[2.5]octane-2-carbonylamino)ethyl]boronic acid
CID 175836663
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid
CID 164899459
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
CID 174046875
[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046918
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid
CID 175766332

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid (CID 174046930) is [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid is O=C(NC(Cc1coc2ccccc12)B(O)O)C(=O)N1CCCC(F)(F)C1.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid?
The InChIKey is RBKBZGQZPPJRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF2N2O5/c19-17(20)6-3-7-22(10-17)16(24)15(23)21-14(18(25)26)8-11-9-27-13-5-2-1-4-12(11)13/h1-2,4-5,9,14,25-26H,3,6-8,10H2,(H,21,23).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid has a molecular weight of 380.16 g/mol, XLogP of 0.73, 4 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-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 174046930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).