[(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid

C19H16BClN2O4 — CID 140861649

IUPAC[(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
SMILESN#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2c(Cl)cccc12)B(O)O
InChIInChI=1S/C19H16BClN2O4/c21-16-7-3-6-15-14(11-27-19(15)16)8-17(20(25)26)23-18(24)9-12-4-1-2-5-13(12)10-22/h1-7,11,17,25-26H,8-9H2,(H,23,24)/t17-/m0/s1
InChIKeyQFYCMPOEQQCPNQ-KRWDZBQOSA-N
MW382.61 g/mol
LogP2.24
Rot. Bonds6

About [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid

[(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid (PubChem CID 140861649) has the molecular formula C19H16BClN2O4 and a molecular weight of 382.61 g/mol. Its IUPAC name is [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
PubChem CID140861649
Molecular FormulaC19H16BClN2O4
Molecular Weight382.61 g/mol
Exact Mass382.09
IUPAC Name[(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
SMILESN#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2c(Cl)cccc12)B(O)O
InChIInChI=1S/C19H16BClN2O4/c21-16-7-3-6-15-14(11-27-19(15)16)8-17(20(25)26)23-18(24)9-12-4-1-2-5-13(12)10-22/h1-7,11,17,25-26H,8-9H2,(H,23,24)/t17-/m0/s1
InChIKeyQFYCMPOEQQCPNQ-KRWDZBQOSA-N
XLogP2.24
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 52.24
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-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid (CID 140861649) is [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid is N#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2c(Cl)cccc12)B(O)O.
What is the InChIKey of [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The InChIKey is QFYCMPOEQQCPNQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16BClN2O4/c21-16-7-3-6-15-14(11-27-19(15)16)8-17(20(25)26)23-18(24)9-12-4-1-2-5-13(12)10-22/h1-7,11,17,25-26H,8-9H2,(H,23,24)/t17-/m0/s1.
What are the key properties of [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
[(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid has a molecular weight of 382.61 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(7-chloro-1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).