3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C15H21NO5S — CID 142507699

IUPAC3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=CC1CCC(CN2C(=O)CC(SCCC(=O)O)C2=O)CC1
InChIInChI=1S/C15H21NO5S/c17-9-11-3-1-10(2-4-11)8-16-13(18)7-12(15(16)21)22-6-5-14(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyKCCQNQZACDOGAF-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.33
Rot. Bonds7

About 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 142507699) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID142507699
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=CC1CCC(CN2C(=O)CC(SCCC(=O)O)C2=O)CC1
InChIInChI=1S/C15H21NO5S/c17-9-11-3-1-10(2-4-11)8-16-13(18)7-12(15(16)21)22-6-5-14(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyKCCQNQZACDOGAF-UHFFFAOYSA-N
XLogP1.33
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-Dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 23518236
1-[(4-Deuteriocarbonylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 57641167
4-[(3-Methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 76573226
4-[1-[(4-Formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide
CID 89278986
4-[1-[(4-Acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2,4-dimethylpentanal
CID 130476732
4-[(3-Butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 139351587
4-[[2,5-Dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142287591
4-[[2,5-Dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
CID 142291838
3-[4-[(4-Formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid
CID 142507697
4-[(2,5-Dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 144786363
4-[[3-[3-(Dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 146319833
4-[(3-Butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 155049542

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 142507699) is 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is O=CC1CCC(CN2C(=O)CC(SCCC(=O)O)C2=O)CC1.
What is the InChIKey of 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is KCCQNQZACDOGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c17-9-11-3-1-10(2-4-11)8-16-13(18)7-12(15(16)21)22-6-5-14(19)20/h9-12H,1-8H2,(H,19,20).
What are the key properties of 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 142507699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).