1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO2 — CID 114473180

IUPAC1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(C)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-8(2)3-5-15-6-4-10(7-15,9(16)17)11(12,13)14/h1,3-7H2,2H3,(H,16,17)
InChIKeyXLQNTORGHOYPCG-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114473180) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114473180
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(C)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-8(2)3-5-15-6-4-10(7-15,9(16)17)11(12,13)14/h1,3-7H2,2H3,(H,16,17)
InChIKeyXLQNTORGHOYPCG-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114473180) is 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=C(C)CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XLQNTORGHOYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-8(2)3-5-15-6-4-10(7-15,9(16)17)11(12,13)14/h1,3-7H2,2H3,(H,16,17).
What are the key properties of 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114473180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).