tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate

C18H17F4N3O4 — CID 138749077

IUPACtert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C18H17F4N3O4/c1-17(2,3)28-15(27)12-6-7-13(26)25(12)11-5-4-9(8-10(11)19)14-23-16(29-24-14)18(20,21)22/h4-5,8,12H,6-7H2,1-3H3/t12-/m0/s1
InChIKeyYTKQTIIUGGSHHW-LBPRGKRZSA-N
MW415.34 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 138749077) has the molecular formula C18H17F4N3O4 and a molecular weight of 415.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID138749077
Molecular FormulaC18H17F4N3O4
Molecular Weight415.34 g/mol
Exact Mass415.12
IUPAC Nametert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C18H17F4N3O4/c1-17(2,3)28-15(27)12-6-7-13(26)25(12)11-5-4-9(8-10(11)19)14-23-16(29-24-14)18(20,21)22/h4-5,8,12H,6-7H2,1-3H3/t12-/m0/s1
InChIKeyYTKQTIIUGGSHHW-LBPRGKRZSA-N
XLogP3.73
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate (CID 138749077) is tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YTKQTIIUGGSHHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F4N3O4/c1-17(2,3)28-15(27)12-6-7-13(26)25(12)11-5-4-9(8-10(11)19)14-23-16(29-24-14)18(20,21)22/h4-5,8,12H,6-7H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 415.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 138749077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).