tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C15H21F4N3O3 — CID 135178903

IUPACtert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1
InChIInChI=1S/C15H21F4N3O3/c1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeySFAUZOJISJBNIZ-ZJUUUORDSA-N
MW367.34 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 135178903) has the molecular formula C15H21F4N3O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID135178903
Molecular FormulaC15H21F4N3O3
Molecular Weight367.34 g/mol
Exact Mass367.15
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1
InChIInChI=1S/C15H21F4N3O3/c1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeySFAUZOJISJBNIZ-ZJUUUORDSA-N
XLogP3.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 135178903) is tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SFAUZOJISJBNIZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H21F4N3O3/c1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 367.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135178903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).