[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid

C17H23BN4O3 — CID 177377115

IUPAC[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccccc1)B(O)O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C17H23BN4O3/c23-17(15-12-22(21-20-15)14-9-5-2-6-10-14)19-16(18(24)25)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,16,24-25H,2,5-6,9-11H2,(H,19,23)/t16-/m0/s1
InChIKeyAJYHWJQROXMRFQ-INIZCTEOSA-N
MW342.21 g/mol
LogP1.14
Rot. Bonds6

About [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid

[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid (PubChem CID 177377115) has the molecular formula C17H23BN4O3 and a molecular weight of 342.21 g/mol. Its IUPAC name is [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid
PubChem CID177377115
Molecular FormulaC17H23BN4O3
Molecular Weight342.21 g/mol
Exact Mass342.19
IUPAC Name[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccccc1)B(O)O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C17H23BN4O3/c23-17(15-12-22(21-20-15)14-9-5-2-6-10-14)19-16(18(24)25)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,16,24-25H,2,5-6,9-11H2,(H,19,23)/t16-/m0/s1
InChIKeyAJYHWJQROXMRFQ-INIZCTEOSA-N
XLogP1.14
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.14
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

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CID 155517370
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CID 155531034
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CID 155540444
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CID 155552083
CID 155552083
CID 155554765
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CID 93860
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CID 127027248
CID 127027248

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid (CID 177377115) is [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid is O=C(N[C@@H](Cc1ccccc1)B(O)O)c1cn(C2CCCCC2)nn1.
What is the InChIKey of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid?
The InChIKey is AJYHWJQROXMRFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23BN4O3/c23-17(15-12-22(21-20-15)14-9-5-2-6-10-14)19-16(18(24)25)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,16,24-25H,2,5-6,9-11H2,(H,19,23)/t16-/m0/s1.
What are the key properties of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid?
[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid has a molecular weight of 342.21 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 177377115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).