methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate

C10H12F3N3O2S — CID 107305879

IUPACmethyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nc(C(F)(F)F)ns2)CC1C
InChIInChI=1S/C10H12F3N3O2S/c1-5-3-16(4-6(5)7(17)18-2)9-14-8(15-19-9)10(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyLGOZONGJMRXBMF-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.80
Rot. Bonds2

About methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate

methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate (PubChem CID 107305879) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate
PubChem CID107305879
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Namemethyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nc(C(F)(F)F)ns2)CC1C
InChIInChI=1S/C10H12F3N3O2S/c1-5-3-16(4-6(5)7(17)18-2)9-14-8(15-19-9)10(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyLGOZONGJMRXBMF-UHFFFAOYSA-N
XLogP1.80
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate (CID 107305879) is methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate is COC(=O)C1CN(c2nc(C(F)(F)F)ns2)CC1C.
What is the InChIKey of methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate?
The InChIKey is LGOZONGJMRXBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-5-3-16(4-6(5)7(17)18-2)9-14-8(15-19-9)10(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate?
methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 107305879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).