3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C13H19NO4S — CID 43638375

IUPAC3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H19NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h9-10H,1-8H2,(H,16,17)
InChIKeyOWXMOHROAJNYNR-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.65
Rot. Bonds5

About 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 43638375) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID43638375
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H19NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h9-10H,1-8H2,(H,16,17)
InChIKeyOWXMOHROAJNYNR-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Cyclohexylsulfanylpentyl)pyrrolidine-2,5-dione
CID 21260093
3-(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638370
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
3-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638374
4-[2-(2-Methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
CID 59752142
4-[2-(2-Ethyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
CID 68245847
(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 90891318
6-(2,5-Dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid
CID 137401952
6-(2,5-Dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid
CID 137402540
6-(3-Butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 137445981
6-[3-(2-Carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 167266885
(2R)-2-amino-3-[(3R)-1-hexyl-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 2721596

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 43638375) is 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is OWXMOHROAJNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h9-10H,1-8H2,(H,16,17).
What are the key properties of 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43638375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).