3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C13H16N2O4 — CID 62934117

IUPAC3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1ccoc1-c1nnc(CC(C)(C)CC(=O)O)o1
InChIInChI=1S/C13H16N2O4/c1-8-4-5-18-11(8)12-15-14-9(19-12)6-13(2,3)7-10(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyJPQVLFCNTXLOOJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.68
Rot. Bonds5

About 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 62934117) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID62934117
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1ccoc1-c1nnc(CC(C)(C)CC(=O)O)o1
InChIInChI=1S/C13H16N2O4/c1-8-4-5-18-11(8)12-15-14-9(19-12)6-13(2,3)7-10(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyJPQVLFCNTXLOOJ-UHFFFAOYSA-N
XLogP2.68
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934626
3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55182108
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933251
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933767
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 107940461
3,3-dimethyl-4-(5-pentan-3-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62934285
4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 63382464
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 118337274
4-[5-(3,3-dimethylbutyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 114212425
4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934630
4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934121
3,3-dimethyl-4-[5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 66476374

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 62934117) is 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is Cc1ccoc1-c1nnc(CC(C)(C)CC(=O)O)o1.
What is the InChIKey of 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is JPQVLFCNTXLOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-4-5-18-11(8)12-15-14-9(19-12)6-13(2,3)7-10(16)17/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 62934117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).