2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid

C16H20N2O3 — CID 115543941

IUPAC2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2c(C(=O)O)cccc2n1C1CCOC1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)15-17-13-11(14(19)20)5-4-6-12(13)18(15)10-7-8-21-9-10/h4-6,10H,7-9H2,1-3H3,(H,19,20)
InChIKeyJEWKNBJRNXPGCQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.99
Rot. Bonds2

About 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid

2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid (PubChem CID 115543941) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid
PubChem CID115543941
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2c(C(=O)O)cccc2n1C1CCOC1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)15-17-13-11(14(19)20)5-4-6-12(13)18(15)10-7-8-21-9-10/h4-6,10H,7-9H2,1-3H3,(H,19,20)
InChIKeyJEWKNBJRNXPGCQ-UHFFFAOYSA-N
XLogP2.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid (CID 115543941) is 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid is CC(C)(C)c1nc2c(C(=O)O)cccc2n1C1CCOC1.
What is the InChIKey of 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid?
The InChIKey is JEWKNBJRNXPGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)15-17-13-11(14(19)20)5-4-6-12(13)18(15)10-7-8-21-9-10/h4-6,10H,7-9H2,1-3H3,(H,19,20).
What are the key properties of 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid?
2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(oxolan-3-yl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).