4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

C14H20N2O4S — CID 142287591

IUPAC4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CN2C(=O)CC(SCC=O)C2=O)CC1
InChIInChI=1S/C14H20N2O4S/c15-13(19)10-3-1-9(2-4-10)8-16-12(18)7-11(14(16)20)21-6-5-17/h5,9-11H,1-4,6-8H2,(H2,15,19)
InChIKeyDJWURBZFADVUNJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.34
Rot. Bonds6

About 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 142287591) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
PubChem CID142287591
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CN2C(=O)CC(SCC=O)C2=O)CC1
InChIInChI=1S/C14H20N2O4S/c15-13(19)10-3-1-9(2-4-10)8-16-12(18)7-11(14(16)20)21-6-5-17/h5,9-11H,1-4,6-8H2,(H2,15,19)
InChIKeyDJWURBZFADVUNJ-UHFFFAOYSA-N
XLogP0.34
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (CID 142287591) is 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CN2C(=O)CC(SCC=O)C2=O)CC1.
What is the InChIKey of 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is DJWURBZFADVUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c15-13(19)10-3-1-9(2-4-10)8-16-12(18)7-11(14(16)20)21-6-5-17/h5,9-11H,1-4,6-8H2,(H2,15,19).
What are the key properties of 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142287591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).