2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid

C13H19NO4S — CID 168704462

IUPAC2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid
SMILESCC(=O)SC1CC(=O)N(C(C(=O)O)C2CCCC2)C1
InChIInChI=1S/C13H19NO4S/c1-8(15)19-10-6-11(16)14(7-10)12(13(17)18)9-4-2-3-5-9/h9-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyUMGJNHZRXUOINE-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.51
Rot. Bonds4

About 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid (PubChem CID 168704462) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid
PubChem CID168704462
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid
SMILESCC(=O)SC1CC(=O)N(C(C(=O)O)C2CCCC2)C1
InChIInChI=1S/C13H19NO4S/c1-8(15)19-10-6-11(16)14(7-10)12(13(17)18)9-4-2-3-5-9/h9-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyUMGJNHZRXUOINE-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid?
The IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid (CID 168704462) is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid is CC(=O)SC1CC(=O)N(C(C(=O)O)C2CCCC2)C1.
What is the InChIKey of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid?
The InChIKey is UMGJNHZRXUOINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8(15)19-10-6-11(16)14(7-10)12(13(17)18)9-4-2-3-5-9/h9-10,12H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid?
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid has a molecular weight of 285.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-cyclopentylacetic acid is sourced from PubChem (CID 168704462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).