methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate

C12H15F3N2O3 — CID 167077871

IUPACmethyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H15F3N2O3/c1-19-9(18)5-3-2-4-8-16-10(20-17-8)11(6-7-11)12(13,14)15/h2-7H2,1H3
InChIKeyVSCPVIVMJCTDKC-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.55
Rot. Bonds6

About methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate

methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate (PubChem CID 167077871) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
PubChem CID167077871
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Namemethyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H15F3N2O3/c1-19-9(18)5-3-2-4-8-16-10(20-17-8)11(6-7-11)12(13,14)15/h2-7H2,1H3
InChIKeyVSCPVIVMJCTDKC-UHFFFAOYSA-N
XLogP2.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate 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 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
The IUPAC name of methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate (CID 167077871) is methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
The canonical SMILES for methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate is COC(=O)CCCCc1noc(C2(C(F)(F)F)CC2)n1.
What is the InChIKey of methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
The InChIKey is VSCPVIVMJCTDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-19-9(18)5-3-2-4-8-16-10(20-17-8)11(6-7-11)12(13,14)15/h2-7H2,1H3.
What are the key properties of methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate?
methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate has a molecular weight of 292.26 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate is sourced from PubChem (CID 167077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).