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

C9H15NO3S — CID 13208310

IUPAC1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyGJIKWFPYPZTKAW-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.82
Rot. Bonds4

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

1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 13208310) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID13208310
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyGJIKWFPYPZTKAW-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-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-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 13208310) is 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CSCCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GJIKWFPYPZTKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13208310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).