[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid

C18H22BNO5 — CID 175836656

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)C1CC2(CCCO2)C1
InChIInChI=1S/C18H22BNO5/c21-17(13-9-18(10-13)6-3-7-25-18)20-16(19(22)23)8-12-11-24-15-5-2-1-4-14(12)15/h1-2,4-5,11,13,16,22-23H,3,6-10H2,(H,20,21)/t13?,16-,18?/m0/s1
InChIKeyGQLWDEDYSHDCGV-MNQCNDSGSA-N
MW343.19 g/mol
LogP1.43
Rot. Bonds5

About [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid (PubChem CID 175836656) has the molecular formula C18H22BNO5 and a molecular weight of 343.19 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
PubChem CID175836656
Molecular FormulaC18H22BNO5
Molecular Weight343.19 g/mol
Exact Mass343.16
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)C1CC2(CCCO2)C1
InChIInChI=1S/C18H22BNO5/c21-17(13-9-18(10-13)6-3-7-25-18)20-16(19(22)23)8-12-11-24-15-5-2-1-4-14(12)15/h1-2,4-5,11,13,16,22-23H,3,6-10H2,(H,20,21)/t13?,16-,18?/m0/s1
InChIKeyGQLWDEDYSHDCGV-MNQCNDSGSA-N
XLogP1.43
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid (CID 175836656) is [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid is O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)C1CC2(CCCO2)C1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid?
The InChIKey is GQLWDEDYSHDCGV-MNQCNDSGSA-N. The full InChI is InChI=1S/C18H22BNO5/c21-17(13-9-18(10-13)6-3-7-25-18)20-16(19(22)23)8-12-11-24-15-5-2-1-4-14(12)15/h1-2,4-5,11,13,16,22-23H,3,6-10H2,(H,20,21)/t13?,16-,18?/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid has a molecular weight of 343.19 g/mol, XLogP of 1.43, 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-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid is sourced from PubChem (CID 175836656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).