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

C15H23NO4S — CID 66136903

IUPAC3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SC1CC(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C15H23NO4S/c1-10(8-14(18)19)21-12-9-13(17)16(15(12)20)11-6-4-2-3-5-7-11/h10-12H,2-9H2,1H3,(H,18,19)
InChIKeyIQXJHEGVUVTDOH-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.43
Rot. Bonds5

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

3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid (PubChem CID 66136903) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
PubChem CID66136903
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SC1CC(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C15H23NO4S/c1-10(8-14(18)19)21-12-9-13(17)16(15(12)20)11-6-4-2-3-5-7-11/h10-12H,2-9H2,1H3,(H,18,19)
InChIKeyIQXJHEGVUVTDOH-UHFFFAOYSA-N
XLogP2.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.43
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
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
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
4-(2,5-Dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
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
4-(3-Butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 146590326
1-Cycloheptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 166906860
6-[3-(2-Carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 167266885

Frequently Asked Questions

What is the IUPAC name of 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid (CID 66136903) is 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid is CC(CC(=O)O)SC1CC(=O)N(C2CCCCCC2)C1=O.
What is the InChIKey of 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
The InChIKey is IQXJHEGVUVTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(8-14(18)19)21-12-9-13(17)16(15(12)20)11-6-4-2-3-5-7-11/h10-12H,2-9H2,1H3,(H,18,19).
What are the key properties of 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid is sourced from PubChem (CID 66136903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).