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

C14H21NO4S — CID 43638352

IUPAC2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(SC1CC(=O)N(C2CCCCCC2)C1=O)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9(14(18)19)20-11-8-12(16)15(13(11)17)10-6-4-2-3-5-7-10/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyRGPKVCLXIQWJEA-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.04
Rot. Bonds4

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

2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 43638352) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID43638352
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(SC1CC(=O)N(C2CCCCCC2)C1=O)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9(14(18)19)20-11-8-12(16)15(13(11)17)10-6-4-2-3-5-7-10/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyRGPKVCLXIQWJEA-UHFFFAOYSA-N
XLogP2.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.04
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-Thia-4-azaspiro[4.6]undecane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955383
2-Amino-3-[(1-octyl-2,5-dioxopyrrolidin-3-yl)thio]propanoic acid
CID 512841
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
3-[3-(2-Oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid
CID 71175615
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 43638352) is 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CC(SC1CC(=O)N(C2CCCCCC2)C1=O)C(=O)O.
What is the InChIKey of 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is RGPKVCLXIQWJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(14(18)19)20-11-8-12(16)15(13(11)17)10-6-4-2-3-5-7-10/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43638352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).