[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid

C18H22BNO4 — CID 175836640

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)C1CC12CCCC2
InChIInChI=1S/C18H22BNO4/c21-17(14-10-18(14)7-3-4-8-18)20-16(19(22)23)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16,22-23H,3-4,7-10H2,(H,20,21)/t14?,16-/m0/s1
InChIKeyXXCCXYIKZWOGDN-WMCAAGNKSA-N
MW327.19 g/mol
LogP2.05
Rot. Bonds5

About [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid (PubChem CID 175836640) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
PubChem CID175836640
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)C1CC12CCCC2
InChIInChI=1S/C18H22BNO4/c21-17(14-10-18(14)7-3-4-8-18)20-16(19(22)23)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16,22-23H,3-4,7-10H2,(H,20,21)/t14?,16-/m0/s1
InChIKeyXXCCXYIKZWOGDN-WMCAAGNKSA-N
XLogP2.05
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid (CID 175836640) is [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid is O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)C1CC12CCCC2.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid?
The InChIKey is XXCCXYIKZWOGDN-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H22BNO4/c21-17(14-10-18(14)7-3-4-8-18)20-16(19(22)23)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16,22-23H,3-4,7-10H2,(H,20,21)/t14?,16-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid has a molecular weight of 327.19 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid is sourced from PubChem (CID 175836640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).