3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid

C14H18N2O2 — CID 84632338

IUPAC3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCC(C)(C)c1cccc2[nH]c(CCC(=O)O)nc12
InChIInChI=1S/C14H18N2O2/c1-14(2,3)9-5-4-6-10-13(9)16-11(15-10)7-8-12(17)18/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYLUKSBRCQHYSKR-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds3

About 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid

3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 84632338) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID84632338
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCC(C)(C)c1cccc2[nH]c(CCC(=O)O)nc12
InChIInChI=1S/C14H18N2O2/c1-14(2,3)9-5-4-6-10-13(9)16-11(15-10)7-8-12(17)18/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYLUKSBRCQHYSKR-UHFFFAOYSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid (CID 84632338) is 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid is CC(C)(C)c1cccc2[nH]c(CCC(=O)O)nc12.
What is the InChIKey of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is YLUKSBRCQHYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)9-5-4-6-10-13(9)16-11(15-10)7-8-12(17)18/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84632338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).