[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid

C19H24BN3O5 — CID 142596399

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
SMILESC=CC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H24BN3O5/c1-2-18(24)23-9-5-6-14(23)11-21-19(25)22-17(20(26)27)10-13-12-28-16-8-4-3-7-15(13)16/h2-4,7-8,12,14,17,26-27H,1,5-6,9-11H2,(H2,21,22,25)/t14-,17+/m1/s1
InChIKeyBBGQJXVMIITEGB-PBHICJAKSA-N
MW385.23 g/mol
LogP0.83
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid (PubChem CID 142596399) has the molecular formula C19H24BN3O5 and a molecular weight of 385.23 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
PubChem CID142596399
Molecular FormulaC19H24BN3O5
Molecular Weight385.23 g/mol
Exact Mass385.18
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
SMILESC=CC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H24BN3O5/c1-2-18(24)23-9-5-6-14(23)11-21-19(25)22-17(20(26)27)10-13-12-28-16-8-4-3-7-15(13)16/h2-4,7-8,12,14,17,26-27H,1,5-6,9-11H2,(H2,21,22,25)/t14-,17+/m1/s1
InChIKeyBBGQJXVMIITEGB-PBHICJAKSA-N
XLogP0.83
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-phenyl-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596603
[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
CID 142596388
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 155607181
1-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
[(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-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[(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-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046918
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(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-[[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-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid (CID 142596399) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid is C=CC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
The InChIKey is BBGQJXVMIITEGB-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24BN3O5/c1-2-18(24)23-9-5-6-14(23)11-21-19(25)22-17(20(26)27)10-13-12-28-16-8-4-3-7-15(13)16/h2-4,7-8,12,14,17,26-27H,1,5-6,9-11H2,(H2,21,22,25)/t14-,17+/m1/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid has a molecular weight of 385.23 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid is sourced from PubChem (CID 142596399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).