2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

C12H18N2O4S — CID 79363684

IUPAC2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H18N2O4S/c1-8-9(11(16)17)2-5-14(8)10(15)3-4-13-6-7-19-12(13)18/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyAQALKGBYRDYHFO-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.87
Rot. Bonds4

About 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 79363684) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID79363684
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H18N2O4S/c1-8-9(11(16)17)2-5-14(8)10(15)3-4-13-6-7-19-12(13)18/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyAQALKGBYRDYHFO-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]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 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 79363684) is 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AQALKGBYRDYHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-9(11(16)17)2-5-14(8)10(15)3-4-13-6-7-19-12(13)18/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).