4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide

C14H23N2O4PS — CID 23518239

IUPAC4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESO=C(NP)C1CCC(CN2C(=O)CC(SCCO)C2=O)CC1
InChIInChI=1S/C14H23N2O4PS/c17-5-6-22-11-7-12(18)16(14(11)20)8-9-1-3-10(4-2-9)13(19)15-21/h9-11,17H,1-8,21H2,(H,15,19)
InChIKeyUWMHBWFWIASKGO-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.55
Rot. Bonds6

About 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide

4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide (PubChem CID 23518239) has the molecular formula C14H23N2O4PS and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
PubChem CID23518239
Molecular FormulaC14H23N2O4PS
Molecular Weight346.39 g/mol
Exact Mass346.11
IUPAC Name4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESO=C(NP)C1CCC(CN2C(=O)CC(SCCO)C2=O)CC1
InChIInChI=1S/C14H23N2O4PS/c17-5-6-22-11-7-12(18)16(14(11)20)8-9-1-3-10(4-2-9)13(19)15-21/h9-11,17H,1-8,21H2,(H,15,19)
InChIKeyUWMHBWFWIASKGO-UHFFFAOYSA-N
XLogP0.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518240
4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518241
4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 59119967
4-[1-[(4-Formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanamide
CID 89278986
4-[(3-Methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 122527888
N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 126502513
4-[(3-Ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 126556271
4-[(3-Tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 132199757
4-[[2,5-Dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142287591
4-[(3-Butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 144786319
N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 144786340

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide (CID 23518239) is 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is O=C(NP)C1CCC(CN2C(=O)CC(SCCO)C2=O)CC1.
What is the InChIKey of 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The InChIKey is UWMHBWFWIASKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O4PS/c17-5-6-22-11-7-12(18)16(14(11)20)8-9-1-3-10(4-2-9)13(19)15-21/h9-11,17H,1-8,21H2,(H,15,19).
What are the key properties of 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is sourced from PubChem (CID 23518239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).