5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C12H17F3N2O2 — CID 115627852

IUPAC5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESC/C=C/CCNC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O2/c1-2-3-4-5-16-11(19)9-6-10(18)17(7-9)8-12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,19)/b3-2+
InChIKeyOYEDKWKVESSICV-NSCUHMNNSA-N
MW278.27 g/mol
LogP1.48
Rot. Bonds5

About 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 115627852) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID115627852
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESC/C=C/CCNC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O2/c1-2-3-4-5-16-11(19)9-6-10(18)17(7-9)8-12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,19)/b3-2+
InChIKeyOYEDKWKVESSICV-NSCUHMNNSA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 115627852) is 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is C/C=C/CCNC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is OYEDKWKVESSICV-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-2-3-4-5-16-11(19)9-6-10(18)17(7-9)8-12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,19)/b3-2+.
What are the key properties of 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 115627852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).