[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid

C18H21BN2O6 — CID 174046918

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(NC(Cc1coc2ccccc12)B(O)O)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C18H21BN2O6/c22-17(20-13-8-11-5-6-15(13)27-11)18(23)21-16(19(24)25)7-10-9-26-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,24-25H,5-8H2,(H,20,22)(H,21,23)
InChIKeySCKYDPKKGAEFLB-UHFFFAOYSA-N
MW372.19 g/mol
LogP-0.09
Rot. Bonds5

About [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid (PubChem CID 174046918) has the molecular formula C18H21BN2O6 and a molecular weight of 372.19 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
PubChem CID174046918
Molecular FormulaC18H21BN2O6
Molecular Weight372.19 g/mol
Exact Mass372.15
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(NC(Cc1coc2ccccc12)B(O)O)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C18H21BN2O6/c22-17(20-13-8-11-5-6-15(13)27-11)18(23)21-16(19(24)25)7-10-9-26-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,24-25H,5-8H2,(H,20,22)(H,21,23)
InChIKeySCKYDPKKGAEFLB-UHFFFAOYSA-N
XLogP-0.09
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-(1-benzofuran-3-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80714828
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[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
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046897
[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-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 166532068

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid (CID 174046918) is [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid is O=C(NC(Cc1coc2ccccc12)B(O)O)C(=O)NC1CC2CCC1O2.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid?
The InChIKey is SCKYDPKKGAEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O6/c22-17(20-13-8-11-5-6-15(13)27-11)18(23)21-16(19(24)25)7-10-9-26-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,24-25H,5-8H2,(H,20,22)(H,21,23).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid has a molecular weight of 372.19 g/mol, XLogP of -0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 174046918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).