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

C13H20N2O4 — CID 55151252

IUPAC3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(C2CCCOC2)o1
InChIInChI=1S/C13H20N2O4/c1-13(2,7-11(16)17)6-10-14-15-12(19-10)9-4-3-5-18-8-9/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyQDMZQOPVUBNJQP-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.01
Rot. Bonds5

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

3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 55151252) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID55151252
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(C2CCCOC2)o1
InChIInChI=1S/C13H20N2O4/c1-13(2,7-11(16)17)6-10-14-15-12(19-10)9-4-3-5-18-8-9/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyQDMZQOPVUBNJQP-UHFFFAOYSA-N
XLogP2.01
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 55151252) is 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nnc(C2CCCOC2)o1.
What is the InChIKey of 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is QDMZQOPVUBNJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,7-11(16)17)6-10-14-15-12(19-10)9-4-3-5-18-8-9/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.01, 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-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 55151252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).