(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid

C11H13F4N3O3 — CID 126623790

IUPAC(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1
InChIInChI=1S/C11H13F4N3O3/c12-6-4-7(18(5-6)10(19)20)9-17-16-8(21-9)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,19,20)/t6-,7+/m1/s1
InChIKeyUOUZTFPBZKQSLX-RQJHMYQMSA-N
MW311.24 g/mol
LogP2.72
Rot. Bonds4

About (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 126623790) has the molecular formula C11H13F4N3O3 and a molecular weight of 311.24 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID126623790
Molecular FormulaC11H13F4N3O3
Molecular Weight311.24 g/mol
Exact Mass311.09
IUPAC Name(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1
InChIInChI=1S/C11H13F4N3O3/c12-6-4-7(18(5-6)10(19)20)9-17-16-8(21-9)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,19,20)/t6-,7+/m1/s1
InChIKeyUOUZTFPBZKQSLX-RQJHMYQMSA-N
XLogP2.72
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid (CID 126623790) is (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.
What is the InChIKey of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is UOUZTFPBZKQSLX-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H13F4N3O3/c12-6-4-7(18(5-6)10(19)20)9-17-16-8(21-9)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,19,20)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 311.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).