[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid

C22H24BN3O6 — CID 140861715

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
SMILESO=C(Cc1ncccc1C(=O)N1CCOCC1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C22H24BN3O6/c27-21(13-18-17(5-3-7-24-18)22(28)26-8-10-31-11-9-26)25-20(23(29)30)12-15-14-32-19-6-2-1-4-16(15)19/h1-7,14,20,29-30H,8-13H2,(H,25,27)/t20-/m0/s1
InChIKeyKFEZAWJICFGUNC-FQEVSTJZSA-N
MW437.26 g/mol
LogP0.58
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid (PubChem CID 140861715) has the molecular formula C22H24BN3O6 and a molecular weight of 437.26 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
PubChem CID140861715
Molecular FormulaC22H24BN3O6
Molecular Weight437.26 g/mol
Exact Mass437.18
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
SMILESO=C(Cc1ncccc1C(=O)N1CCOCC1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C22H24BN3O6/c27-21(13-18-17(5-3-7-24-18)22(28)26-8-10-31-11-9-26)25-20(23(29)30)12-15-14-32-19-6-2-1-4-16(15)19/h1-7,14,20,29-30H,8-13H2,(H,25,27)/t20-/m0/s1
InChIKeyKFEZAWJICFGUNC-FQEVSTJZSA-N
XLogP0.58
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid with MolForge

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid
CID 166523979
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
CID 174046875
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360965
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid
CID 175766332
[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046930

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid (CID 140861715) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid is O=C(Cc1ncccc1C(=O)N1CCOCC1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid?
The InChIKey is KFEZAWJICFGUNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24BN3O6/c27-21(13-18-17(5-3-7-24-18)22(28)26-8-10-31-11-9-26)25-20(23(29)30)12-15-14-32-19-6-2-1-4-16(15)19/h1-7,14,20,29-30H,8-13H2,(H,25,27)/t20-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid has a molecular weight of 437.26 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140861715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).