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

C12H19NO4S — CID 66115115

IUPACmethyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C12H19NO4S/c1-7(2)13-10(14)5-9(11(13)15)18-6-8(3)12(16)17-4/h7-9H,5-6H2,1-4H3
InChIKeyDBBWJDOBOOPTMP-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.06
Rot. Bonds5

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

methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate (PubChem CID 66115115) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
PubChem CID66115115
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C12H19NO4S/c1-7(2)13-10(14)5-9(11(13)15)18-6-8(3)12(16)17-4/h7-9H,5-6H2,1-4H3
InChIKeyDBBWJDOBOOPTMP-UHFFFAOYSA-N
XLogP1.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.06
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

methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
3-(2-aminopropylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 66217266
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
3-(2-aminoethylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638414
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 130352569
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide
CID 174026171
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
CID 43638328
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate (CID 66115115) is methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSC1CC(=O)N(C(C)C)C1=O.
What is the InChIKey of methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The InChIKey is DBBWJDOBOOPTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-7(2)13-10(14)5-9(11(13)15)18-6-8(3)12(16)17-4/h7-9H,5-6H2,1-4H3.
What are the key properties of methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate has a molecular weight of 273.35 g/mol, XLogP of 1.06, 5 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-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66115115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).