1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H19FN2O4S — CID 119259250

IUPAC1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CSCC1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H19FN2O4S/c1-2-3-10(17)16-8-21-6-9(16)11(18)15-5-4-13(14,7-15)12(19)20/h9H,2-8H2,1H3,(H,19,20)
InChIKeyMRZITJDODOVREX-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.71
Rot. Bonds4

About 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259250) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259250
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CSCC1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H19FN2O4S/c1-2-3-10(17)16-8-21-6-9(16)11(18)15-5-4-13(14,7-15)12(19)20/h9H,2-8H2,1H3,(H,19,20)
InChIKeyMRZITJDODOVREX-UHFFFAOYSA-N
XLogP0.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259250) is 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CCCC(=O)N1CSCC1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is MRZITJDODOVREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-2-3-10(17)16-8-21-6-9(16)11(18)15-5-4-13(14,7-15)12(19)20/h9H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).