[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid

C15H18BNO5 — CID 159415789

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1
InChIInChI=1S/C15H18BNO5/c18-15(10-5-6-21-8-10)17-14(16(19)20)7-11-9-22-13-4-2-1-3-12(11)13/h1-4,9-10,14,19-20H,5-8H2,(H,17,18)/t10-,14+/m1/s1
InChIKeyLPDJLONKZFUKOX-YGRLFVJLSA-N
MW303.12 g/mol
LogP0.51
Rot. Bonds5

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid (PubChem CID 159415789) has the molecular formula C15H18BNO5 and a molecular weight of 303.12 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
PubChem CID159415789
Molecular FormulaC15H18BNO5
Molecular Weight303.12 g/mol
Exact Mass303.13
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1
InChIInChI=1S/C15H18BNO5/c18-15(10-5-6-21-8-10)17-14(16(19)20)7-11-9-22-13-4-2-1-3-12(11)13/h1-4,9-10,14,19-20H,5-8H2,(H,17,18)/t10-,14+/m1/s1
InChIKeyLPDJLONKZFUKOX-YGRLFVJLSA-N
XLogP0.51
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
CID 175836656
[(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-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[(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
[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-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid
CID 142533457
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid (CID 159415789) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid is O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid?
The InChIKey is LPDJLONKZFUKOX-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H18BNO5/c18-15(10-5-6-21-8-10)17-14(16(19)20)7-11-9-22-13-4-2-1-3-12(11)13/h1-4,9-10,14,19-20H,5-8H2,(H,17,18)/t10-,14+/m1/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid has a molecular weight of 303.12 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid is sourced from PubChem (CID 159415789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).