[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid

C14H17BN2O6 — CID 175583141

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
SMILESCON(C)C(=O)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C14H17BN2O6/c1-17(22-2)14(19)13(18)16-12(15(20)21)7-9-8-23-11-6-4-3-5-10(9)11/h3-6,8,12,20-21H,7H2,1-2H3,(H,16,18)
InChIKeyLRMBNFUOHUGWJO-UHFFFAOYSA-N
MW320.11 g/mol
LogP-0.51
Rot. Bonds5

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

[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid (PubChem CID 175583141) has the molecular formula C14H17BN2O6 and a molecular weight of 320.11 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
PubChem CID175583141
Molecular FormulaC14H17BN2O6
Molecular Weight320.11 g/mol
Exact Mass320.12
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
SMILESCON(C)C(=O)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C14H17BN2O6/c1-17(22-2)14(19)13(18)16-12(15(20)21)7-9-8-23-11-6-4-3-5-10(9)11/h3-6,8,12,20-21H,7H2,1-2H3,(H,16,18)
InChIKeyLRMBNFUOHUGWJO-UHFFFAOYSA-N
XLogP-0.51
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046897
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861791
[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046947
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[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-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046918
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid (CID 175583141) is [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid is CON(C)C(=O)C(=O)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The InChIKey is LRMBNFUOHUGWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN2O6/c1-17(22-2)14(19)13(18)16-12(15(20)21)7-9-8-23-11-6-4-3-5-10(9)11/h3-6,8,12,20-21H,7H2,1-2H3,(H,16,18).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid has a molecular weight of 320.11 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 175583141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).