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

C13H18F2N2O4 — CID 103146505

IUPAC1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(CCOCC(F)F)no2)CCCC1
InChIInChI=1S/C13H18F2N2O4/c14-9(15)8-20-6-3-10-16-11(21-17-10)7-13(12(18)19)4-1-2-5-13/h9H,1-8H2,(H,18,19)
InChIKeyKTUDWKYXOPVHTK-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.08
Rot. Bonds8

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

1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 103146505) has the molecular formula C13H18F2N2O4 and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID103146505
Molecular FormulaC13H18F2N2O4
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(CCOCC(F)F)no2)CCCC1
InChIInChI=1S/C13H18F2N2O4/c14-9(15)8-20-6-3-10-16-11(21-17-10)7-13(12(18)19)4-1-2-5-13/h9H,1-8H2,(H,18,19)
InChIKeyKTUDWKYXOPVHTK-UHFFFAOYSA-N
XLogP2.08
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.08
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 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid (CID 103146505) is 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nc(CCOCC(F)F)no2)CCCC1.
What is the InChIKey of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is KTUDWKYXOPVHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4/c14-9(15)8-20-6-3-10-16-11(21-17-10)7-13(12(18)19)4-1-2-5-13/h9H,1-8H2,(H,18,19).
What are the key properties of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103146505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).