2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid

C13H20F2N2O4 — CID 103146489

IUPAC2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(CCOCC(F)F)no1)C(=O)O
InChIInChI=1S/C13H20F2N2O4/c1-8(2)13(3,12(18)19)6-11-16-10(17-21-11)4-5-20-7-9(14)15/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyMBVJMGVMRGNRGG-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.18
Rot. Bonds9

About 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid

2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid (PubChem CID 103146489) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
PubChem CID103146489
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(CCOCC(F)F)no1)C(=O)O
InChIInChI=1S/C13H20F2N2O4/c1-8(2)13(3,12(18)19)6-11-16-10(17-21-11)4-5-20-7-9(14)15/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyMBVJMGVMRGNRGG-UHFFFAOYSA-N
XLogP2.18
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid (CID 103146489) is 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1nc(CCOCC(F)F)no1)C(=O)O.
What is the InChIKey of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The InChIKey is MBVJMGVMRGNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-8(2)13(3,12(18)19)6-11-16-10(17-21-11)4-5-20-7-9(14)15/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 103146489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).