2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid

C14H21NO4S — CID 168666055

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
SMILESCC(=O)SCC1CC(=O)N(C(C(=O)O)C2CCCC2)C1
InChIInChI=1S/C14H21NO4S/c1-9(16)20-8-10-6-12(17)15(7-10)13(14(18)19)11-4-2-3-5-11/h10-11,13H,2-8H2,1H3,(H,18,19)
InChIKeyGCFUZIBYLWWXFS-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.76
Rot. Bonds5

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid (PubChem CID 168666055) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
PubChem CID168666055
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
SMILESCC(=O)SCC1CC(=O)N(C(C(=O)O)C2CCCC2)C1
InChIInChI=1S/C14H21NO4S/c1-9(16)20-8-10-6-12(17)15(7-10)13(14(18)19)11-4-2-3-5-11/h10-11,13H,2-8H2,1H3,(H,18,19)
InChIKeyGCFUZIBYLWWXFS-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid (CID 168666055) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid is CC(=O)SCC1CC(=O)N(C(C(=O)O)C2CCCC2)C1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
The InChIKey is GCFUZIBYLWWXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(16)20-8-10-6-12(17)15(7-10)13(14(18)19)11-4-2-3-5-11/h10-11,13H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid has a molecular weight of 299.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid is sourced from PubChem (CID 168666055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).