1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O3S — CID 63958351

IUPAC1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3S/c1-20-6-2-4-15-9(19)16-5-3-10(7-16,8(17)18)11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyYFFJPZBSUJLXCE-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.79
Rot. Bonds5

About 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63958351) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63958351
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3S/c1-20-6-2-4-15-9(19)16-5-3-10(7-16,8(17)18)11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyYFFJPZBSUJLXCE-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methylsulfanylpropylcarbamoyl)-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-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63958351) is 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YFFJPZBSUJLXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-20-6-2-4-15-9(19)16-5-3-10(7-16,8(17)18)11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63958351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).