2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C17H16F3N3O4 — CID 121256854

IUPAC2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESC=CCOc1ccc(-c2noc(C3CCCN3C(=O)O)n2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-2-8-26-13-6-5-10(9-11(13)17(18,19)20)14-21-15(27-22-14)12-4-3-7-23(12)16(24)25/h2,5-6,9,12H,1,3-4,7-8H2,(H,24,25)
InChIKeyKGSZOXGOQGRBHG-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.14
Rot. Bonds5

About 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 121256854) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID121256854
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESC=CCOc1ccc(-c2noc(C3CCCN3C(=O)O)n2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-2-8-26-13-6-5-10(9-11(13)17(18,19)20)14-21-15(27-22-14)12-4-3-7-23(12)16(24)25/h2,5-6,9,12H,1,3-4,7-8H2,(H,24,25)
InChIKeyKGSZOXGOQGRBHG-UHFFFAOYSA-N
XLogP4.14
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256914
2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121257024
(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121256790
(2S)-2-[3-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 131965040
(2S)-2-[3-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981537
(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
CID 158293271
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 137253915
N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide
CID 177047821
(2S)-2-[3-(6-hydroxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 137054158
3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 166763547
2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256945

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 121256854) is 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is C=CCOc1ccc(-c2noc(C3CCCN3C(=O)O)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is KGSZOXGOQGRBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-2-8-26-13-6-5-10(9-11(13)17(18,19)20)14-21-15(27-22-14)12-4-3-7-23(12)16(24)25/h2,5-6,9,12H,1,3-4,7-8H2,(H,24,25).
What are the key properties of 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121256854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).