3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

C9H14FNO3S — CID 115731715

IUPAC3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCSC(C)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C9H14FNO3S/c1-6(15-2)7(12)11-4-3-9(10,5-11)8(13)14/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyQCODCFZKGDSYEU-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.76
Rot. Bonds3

About 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 115731715) has the molecular formula C9H14FNO3S and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID115731715
Molecular FormulaC9H14FNO3S
Molecular Weight235.28 g/mol
Exact Mass235.07
IUPAC Name3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCSC(C)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C9H14FNO3S/c1-6(15-2)7(12)11-4-3-9(10,5-11)8(13)14/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyQCODCFZKGDSYEU-UHFFFAOYSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (CID 115731715) is 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is CSC(C)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QCODCFZKGDSYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3S/c1-6(15-2)7(12)11-4-3-9(10,5-11)8(13)14/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115731715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).