methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate

C13H15F3N2O3 — CID 154683175

IUPACmethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3noc(C(F)(F)F)n3)(CC1)CC2
InChIInChI=1S/C13H15F3N2O3/c1-20-10(19)12-5-2-11(3-6-12,4-7-12)8-17-9(21-18-8)13(14,15)16/h2-7H2,1H3
InChIKeyRRPQFADOQIXRSG-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.85
Rot. Bonds2

About methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 154683175) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID154683175
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Namemethyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3noc(C(F)(F)F)n3)(CC1)CC2
InChIInChI=1S/C13H15F3N2O3/c1-20-10(19)12-5-2-11(3-6-12,4-7-12)8-17-9(21-18-8)13(14,15)16/h2-7H2,1H3
InChIKeyRRPQFADOQIXRSG-UHFFFAOYSA-N
XLogP2.85
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate (CID 154683175) is methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3noc(C(F)(F)F)n3)(CC1)CC2.
What is the InChIKey of methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is RRPQFADOQIXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-20-10(19)12-5-2-11(3-6-12,4-7-12)8-17-9(21-18-8)13(14,15)16/h2-7H2,1H3.
What are the key properties of methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 304.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 154683175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).