5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid

C14H16N2O3 — CID 82132783

IUPAC5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cc2nnc(C(=O)O)o2)cc1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)10-6-4-9(5-7-10)8-11-15-16-12(19-11)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyARKYMADIXAIWJK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.66
Rot. Bonds3

About 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 82132783) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID82132783
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cc2nnc(C(=O)O)o2)cc1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)10-6-4-9(5-7-10)8-11-15-16-12(19-11)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyARKYMADIXAIWJK-UHFFFAOYSA-N
XLogP2.66
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82128802
tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
CID 142791627
5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431523
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
5-[(4-chlorophenyl)methyl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide
CID 5308560
5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619564
N,5-bis[(4-methylphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22432031
5-benzyl-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 110393170
5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619621
5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619454
5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide
CID 110393174
5-benzyl-N-(1-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393199

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 82132783) is 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid is CC(C)(C)c1ccc(Cc2nnc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is ARKYMADIXAIWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)10-6-4-9(5-7-10)8-11-15-16-12(19-11)13(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 82132783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).