1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid

C11H17NO4S — CID 3085301

IUPAC1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
InChIKeyZNQRGUYIKSRYCI-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.98
Rot. Bonds4

About 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid

1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 3085301) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID3085301
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
InChIKeyZNQRGUYIKSRYCI-UHFFFAOYSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-acetylsulfanyl-2-methylpropanoyl)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-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid (CID 3085301) is 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZNQRGUYIKSRYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3085301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).