1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid

C13H16N2O3 — CID 115543869

IUPAC1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid
SMILESCC(C)[C@H](CO)n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O3/c1-8(2)11(6-16)15-7-14-12-9(13(17)18)4-3-5-10(12)15/h3-5,7-8,11,16H,6H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyYAYRPKCIUSMKRX-NSHDSACASA-N
MW248.28 g/mol
LogP1.92
Rot. Bonds4

About 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid

1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid (PubChem CID 115543869) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid
PubChem CID115543869
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid
SMILESCC(C)[C@H](CO)n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O3/c1-8(2)11(6-16)15-7-14-12-9(13(17)18)4-3-5-10(12)15/h3-5,7-8,11,16H,6H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyYAYRPKCIUSMKRX-NSHDSACASA-N
XLogP1.92
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 113332225
1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543263
1-(1-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543091
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
1-(4-ethylphenyl)benzimidazole-4-carboxylic acid
CID 115542688
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
CID 83019459
1-(5-hydroxy-2,2-dimethylpentyl)benzimidazole-4-carboxylic acid
CID 106149250
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid (CID 115543869) is 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid is CC(C)[C@H](CO)n1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid?
The InChIKey is YAYRPKCIUSMKRX-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)11(6-16)15-7-14-12-9(13(17)18)4-3-5-10(12)15/h3-5,7-8,11,16H,6H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid?
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).