1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3NO3 — CID 63709238

IUPAC1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CC1C=CCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)12(11(19)20)5-6-17(8-12)10(18)7-9-3-1-2-4-9/h1,3,9H,2,4-8H2,(H,19,20)
InChIKeyAWKNLYLPXLCFDE-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.21
Rot. Bonds3

About 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709238) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709238
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CC1C=CCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)12(11(19)20)5-6-17(8-12)10(18)7-9-3-1-2-4-9/h1,3,9H,2,4-8H2,(H,19,20)
InChIKeyAWKNLYLPXLCFDE-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709238) is 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CC1C=CCC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AWKNLYLPXLCFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-13(15,16)12(11(19)20)5-6-17(8-12)10(18)7-9-3-1-2-4-9/h1,3,9H,2,4-8H2,(H,19,20).
What are the key properties of 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).