1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

C16H20N2O3 — CID 115543992

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CC1(CO)CC1
InChIInChI=1S/C16H20N2O3/c1-10(2)14-17-13-11(15(20)21)4-3-5-12(13)18(14)8-16(9-19)6-7-16/h3-5,10,19H,6-9H2,1-2H3,(H,20,21)
InChIKeyLWLGYTRFOZBIKE-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.63
Rot. Bonds5

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115543992) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115543992
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CC1(CO)CC1
InChIInChI=1S/C16H20N2O3/c1-10(2)14-17-13-11(15(20)21)4-3-5-12(13)18(14)8-16(9-19)6-7-16/h3-5,10,19H,6-9H2,1-2H3,(H,20,21)
InChIKeyLWLGYTRFOZBIKE-UHFFFAOYSA-N
XLogP2.63
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
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
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
1-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 105419786
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
1-(5-oxopyrrolidin-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106188800
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115543992) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2n1CC1(CO)CC1.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is LWLGYTRFOZBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)14-17-13-11(15(20)21)4-3-5-12(13)18(14)8-16(9-19)6-7-16/h3-5,10,19H,6-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).