1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3 — CID 106191155

IUPAC1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)=CCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-8(2)3-5-16-10(20)17-6-4-11(7-17,9(18)19)12(13,14)15/h3H,4-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCWTSORRXSFPURM-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.00
Rot. Bonds3

About 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106191155) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID106191155
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)=CCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-8(2)3-5-16-10(20)17-6-4-11(7-17,9(18)19)12(13,14)15/h3H,4-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCWTSORRXSFPURM-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methylbut-2-enylcarbamoyl)-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-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 106191155) is 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)=CCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CWTSORRXSFPURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-8(2)3-5-16-10(20)17-6-4-11(7-17,9(18)19)12(13,14)15/h3H,4-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106191155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).