[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid

C21H22BNO6 — CID 175305623

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)OCc1ccc2c(c1)OCCC2
InChIInChI=1S/C21H22BNO6/c24-21(29-12-14-7-8-15-4-3-9-27-19(15)10-14)23-20(22(25)26)11-16-13-28-18-6-2-1-5-17(16)18/h1-2,5-8,10,13,20,25-26H,3-4,9,11-12H2,(H,23,24)/t20-/m0/s1
InChIKeyHCXGDKCKWVCIGI-FQEVSTJZSA-N
MW395.22 g/mol
LogP2.61
Rot. Bonds6

About [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid (PubChem CID 175305623) has the molecular formula C21H22BNO6 and a molecular weight of 395.22 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid
PubChem CID175305623
Molecular FormulaC21H22BNO6
Molecular Weight395.22 g/mol
Exact Mass395.15
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)OCc1ccc2c(c1)OCCC2
InChIInChI=1S/C21H22BNO6/c24-21(29-12-14-7-8-15-4-3-9-27-19(15)10-14)23-20(22(25)26)11-16-13-28-18-6-2-1-5-17(16)18/h1-2,5-8,10,13,20,25-26H,3-4,9,11-12H2,(H,23,24)/t20-/m0/s1
InChIKeyHCXGDKCKWVCIGI-FQEVSTJZSA-N
XLogP2.61
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360965
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360912
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 166523939
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277798
[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
CID 175836656
[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-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid (CID 175305623) is [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid is O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)OCc1ccc2c(c1)OCCC2.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid?
The InChIKey is HCXGDKCKWVCIGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22BNO6/c24-21(29-12-14-7-8-15-4-3-9-27-19(15)10-14)23-20(22(25)26)11-16-13-28-18-6-2-1-5-17(16)18/h1-2,5-8,10,13,20,25-26H,3-4,9,11-12H2,(H,23,24)/t20-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid has a molecular weight of 395.22 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid is sourced from PubChem (CID 175305623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).