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

Analyze 3-fluoro-1-(2-methylsulfanylpropanoyl)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

Related Compounds

1-(3-Methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708345
1-(2-Propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-(2-Tert-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709234
1-(2-Butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709776
1-[2-(Cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710331
1-[2-(2-Methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710498
1-(2-Methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710853
1-(2-Methylsulfonylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64019668
1-(Thiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64166664
1-(2-Methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 104517612
(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
CID 105584234
4-[Methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389

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).