methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

C15H19F3N2O4 — CID 165399674

IUPACmethyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1
InChIInChI=1S/C15H19F3N2O4/c1-22-14(21)9-4-2-8(3-5-9)12-19-20-13(23-12)10-6-11(7-10)24-15(16,17)18/h8-11H,2-7H2,1H3
InChIKeyUNGGCRVJFDTRFU-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.30
Rot. Bonds4

About methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 165399674) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID165399674
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Namemethyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1
InChIInChI=1S/C15H19F3N2O4/c1-22-14(21)9-4-2-8(3-5-9)12-19-20-13(23-12)10-6-11(7-10)24-15(16,17)18/h8-11H,2-7H2,1H3
InChIKeyUNGGCRVJFDTRFU-UHFFFAOYSA-N
XLogP3.30
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 165399674) is methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1.
What is the InChIKey of methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is UNGGCRVJFDTRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-22-14(21)9-4-2-8(3-5-9)12-19-20-13(23-12)10-6-11(7-10)24-15(16,17)18/h8-11H,2-7H2,1H3.
What are the key properties of methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 165399674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).