[(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid

C20H29BN2O5 — CID 145054025

IUPAC[(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid
SMILESCc1cccc2c(C[C@H](NC(=O)CCN3C(O)CCC3(C)C)B(O)O)coc12
InChIInChI=1S/C20H29BN2O5/c1-13-5-4-6-15-14(12-28-19(13)15)11-16(21(26)27)22-17(24)8-10-23-18(25)7-9-20(23,2)3/h4-6,12,16,18,25-27H,7-11H2,1-3H3,(H,22,24)/t16-,18?/m0/s1
InChIKeyXCSKTALBHSPARV-ATNAJCNCSA-N
MW388.27 g/mol
LogP1.36
Rot. Bonds7

About [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid

[(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid (PubChem CID 145054025) has the molecular formula C20H29BN2O5 and a molecular weight of 388.27 g/mol. Its IUPAC name is [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid
PubChem CID145054025
Molecular FormulaC20H29BN2O5
Molecular Weight388.27 g/mol
Exact Mass388.22
IUPAC Name[(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid
SMILESCc1cccc2c(C[C@H](NC(=O)CCN3C(O)CCC3(C)C)B(O)O)coc12
InChIInChI=1S/C20H29BN2O5/c1-13-5-4-6-15-14(12-28-19(13)15)11-16(21(26)27)22-17(24)8-10-23-18(25)7-9-20(23,2)3/h4-6,12,16,18,25-27H,7-11H2,1-3H3,(H,22,24)/t16-,18?/m0/s1
InChIKeyXCSKTALBHSPARV-ATNAJCNCSA-N
XLogP1.36
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

M-3258
CID 138319683
[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
CID 138455174
[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid
CID 71616890
[(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
CID 140861702
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
CID 140861710
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 140861772
[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
CID 140861774
[(1R)-2-(1-benzofuran-3-yl)-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]boronic acid
CID 142533492
[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]boronic acid
CID 142533524
[(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid
CID 147408764
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 148386458
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid
CID 148542355

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid (CID 145054025) is [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid is Cc1cccc2c(C[C@H](NC(=O)CCN3C(O)CCC3(C)C)B(O)O)coc12.
What is the InChIKey of [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid?
The InChIKey is XCSKTALBHSPARV-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H29BN2O5/c1-13-5-4-6-15-14(12-28-19(13)15)11-16(21(26)27)22-17(24)8-10-23-18(25)7-9-20(23,2)3/h4-6,12,16,18,25-27H,7-11H2,1-3H3,(H,22,24)/t16-,18?/m0/s1.
What are the key properties of [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid?
[(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid has a molecular weight of 388.27 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(5-hydroxy-2,2-dimethylpyrrolidin-1-yl)propanoylamino]-2-(7-methyl-1-benzofuran-3-yl)ethyl]boronic acid is sourced from PubChem (CID 145054025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).