[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid

C24H26BNO5 — CID 166523939

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccc2c(c1)CC1(CCC1)CO2)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C24H26BNO5/c27-23(11-16-6-7-20-17(10-16)13-24(15-31-20)8-3-9-24)26-22(25(28)29)12-18-14-30-21-5-2-1-4-19(18)21/h1-2,4-7,10,14,22,28-29H,3,8-9,11-13,15H2,(H,26,27)/t22-/m0/s1
InChIKeyUJABKSRWVAPUTH-QFIPXVFZSA-N
MW419.29 g/mol
LogP2.82
Rot. Bonds6

About [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid (PubChem CID 166523939) has the molecular formula C24H26BNO5 and a molecular weight of 419.29 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
PubChem CID166523939
Molecular FormulaC24H26BNO5
Molecular Weight419.29 g/mol
Exact Mass419.19
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccc2c(c1)CC1(CCC1)CO2)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C24H26BNO5/c27-23(11-16-6-7-20-17(10-16)13-24(15-31-20)8-3-9-24)26-22(25(28)29)12-18-14-30-21-5-2-1-4-19(18)21/h1-2,4-7,10,14,22,28-29H,3,8-9,11-13,15H2,(H,26,27)/t22-/m0/s1
InChIKeyUJABKSRWVAPUTH-QFIPXVFZSA-N
XLogP2.82
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.82
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-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid (CID 166523939) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1ccc2c(c1)CC1(CCC1)CO2)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is UJABKSRWVAPUTH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26BNO5/c27-23(11-16-6-7-20-17(10-16)13-24(15-31-20)8-3-9-24)26-22(25(28)29)12-18-14-30-21-5-2-1-4-19(18)21/h1-2,4-7,10,14,22,28-29H,3,8-9,11-13,15H2,(H,26,27)/t22-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 419.29 g/mol, XLogP of 2.82, 6 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-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 166523939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).