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

C13H18F2N2O4 — CID 103146504

IUPAC2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(c2nc(CCOCC(F)F)no2)C1
InChIInChI=1S/C13H18F2N2O4/c1-7-4-8(9(5-7)13(18)19)12-16-11(17-21-12)2-3-20-6-10(14)15/h7-10H,2-6H2,1H3,(H,18,19)
InChIKeyRZMGJPNVKZYBEJ-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.11
Rot. Bonds7

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

2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 103146504) has the molecular formula C13H18F2N2O4 and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID103146504
Molecular FormulaC13H18F2N2O4
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(c2nc(CCOCC(F)F)no2)C1
InChIInChI=1S/C13H18F2N2O4/c1-7-4-8(9(5-7)13(18)19)12-16-11(17-21-12)2-3-20-6-10(14)15/h7-10H,2-6H2,1H3,(H,18,19)
InChIKeyRZMGJPNVKZYBEJ-UHFFFAOYSA-N
XLogP2.11
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.11
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]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid (CID 103146504) is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(c2nc(CCOCC(F)F)no2)C1.
What is the InChIKey of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is RZMGJPNVKZYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4/c1-7-4-8(9(5-7)13(18)19)12-16-11(17-21-12)2-3-20-6-10(14)15/h7-10H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.11, 7 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]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 103146504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).