[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

C14H25BN4O3 — CID 155512795

IUPAC[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)B(O)O
InChIInChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1
InChIKeyCZNHJEDLONNLAH-ZDUSSCGKSA-N
MW308.19 g/mol
LogP0.94
Rot. Bonds6

About [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 155512795) has the molecular formula C14H25BN4O3 and a molecular weight of 308.19 g/mol. Its IUPAC name is [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID155512795
Molecular FormulaC14H25BN4O3
Molecular Weight308.19 g/mol
Exact Mass308.20
IUPAC Name[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)B(O)O
InChIInChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1
InChIKeyCZNHJEDLONNLAH-ZDUSSCGKSA-N
XLogP0.94
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 50.94
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

1-cyclohexyl-N-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 25487064
1-cyclohexyl-N-[(2S)-1-thiophen-3-ylpropan-2-yl]triazole-4-carboxamide
CID 95722766
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 79250057
N-(1-hydroxypropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282853
ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate
CID 45227567
N-[3-methyl-1-(2-methylphenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119782809
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
1-cyclohexyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)triazole-4-carboxamide
CID 45234511
1-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42364382
methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954754

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (CID 155512795) is [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)B(O)O.
What is the InChIKey of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is CZNHJEDLONNLAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1.
What are the key properties of [(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 308.19 g/mol, XLogP of 0.94, 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]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155512795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).