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

C16H22N2O3 — CID 115543871

IUPAC1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1[C@@H](CO)C(C)C
InChIInChI=1S/C16H22N2O3/c1-9(2)13(8-19)18-12-7-5-6-11(16(20)21)14(12)17-15(18)10(3)4/h5-7,9-10,13,19H,8H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyNFCCGHGEESUHIZ-ZDUSSCGKSA-N
MW290.36 g/mol
LogP3.05
Rot. Bonds5

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

1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115543871) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115543871
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1[C@@H](CO)C(C)C
InChIInChI=1S/C16H22N2O3/c1-9(2)13(8-19)18-12-7-5-6-11(16(20)21)14(12)17-15(18)10(3)4/h5-7,9-10,13,19H,8H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyNFCCGHGEESUHIZ-ZDUSSCGKSA-N
XLogP3.05
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid
CID 115543869
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543992
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
2-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543789
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115543871) is 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2n1[C@@H](CO)C(C)C.
What is the InChIKey of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is NFCCGHGEESUHIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-9(2)13(8-19)18-12-7-5-6-11(16(20)21)14(12)17-15(18)10(3)4/h5-7,9-10,13,19H,8H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.05, 5 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]-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).