1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C13H14F3N3O2 — CID 126832351

IUPAC1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nc(C3CC3)no2)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c1-2-9(20)19-6-5-12(7-19,13(14,15)16)11-17-10(18-21-11)8-3-4-8/h2,8H,1,3-7H2
InChIKeyJQYOMZAUYGLZSS-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.17
Rot. Bonds3

About 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 126832351) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID126832351
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nc(C3CC3)no2)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c1-2-9(20)19-6-5-12(7-19,13(14,15)16)11-17-10(18-21-11)8-3-4-8/h2,8H,1,3-7H2
InChIKeyJQYOMZAUYGLZSS-UHFFFAOYSA-N
XLogP2.17
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 126832351) is 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(C3CC3)no2)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JQYOMZAUYGLZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-2-9(20)19-6-5-12(7-19,13(14,15)16)11-17-10(18-21-11)8-3-4-8/h2,8H,1,3-7H2.
What are the key properties of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 301.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126832351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).