methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate

C14H23NO4S — CID 66115561

IUPACmethyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
SMILESCCC(CC)N1C(=O)CC(SCC(C)C(=O)OC)C1=O
InChIInChI=1S/C14H23NO4S/c1-5-10(6-2)15-12(16)7-11(13(15)17)20-8-9(3)14(18)19-4/h9-11H,5-8H2,1-4H3
InChIKeyZXFBJJLPZCVKRP-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.84
Rot. Bonds7

About methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate

methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate (PubChem CID 66115561) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
PubChem CID66115561
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namemethyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
SMILESCCC(CC)N1C(=O)CC(SCC(C)C(=O)OC)C1=O
InChIInChI=1S/C14H23NO4S/c1-5-10(6-2)15-12(16)7-11(13(15)17)20-8-9(3)14(18)19-4/h9-11H,5-8H2,1-4H3
InChIKeyZXFBJJLPZCVKRP-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Violaceimide C
CID 139591259
Violaceimide D
CID 139591260
Methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylacetate
CID 178336911
methyl [(S)-1-cyclopropylcarbonyl-3-pyrrolidinylthio]acetate
CID 99981906
1-(2-Methylpropyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 14181919
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57014295
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57133570

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate (CID 66115561) is methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate is CCC(CC)N1C(=O)CC(SCC(C)C(=O)OC)C1=O.
What is the InChIKey of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The InChIKey is ZXFBJJLPZCVKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-5-10(6-2)15-12(16)7-11(13(15)17)20-8-9(3)14(18)19-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate has a molecular weight of 301.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).