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

C14H23NO4S — CID 66113723

IUPACmethyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate
SMILESCCC(CC)N1C(=O)CC(SC(C)CC(=O)OC)C1=O
InChIInChI=1S/C14H23NO4S/c1-5-10(6-2)15-12(16)8-11(14(15)18)20-9(3)7-13(17)19-4/h9-11H,5-8H2,1-4H3
InChIKeyPALJWTWXDBQWNW-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.99
Rot. Bonds7

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

methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate (PubChem CID 66113723) 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)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate
PubChem CID66113723
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namemethyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate
SMILESCCC(CC)N1C(=O)CC(SC(C)CC(=O)OC)C1=O
InChIInChI=1S/C14H23NO4S/c1-5-10(6-2)15-12(16)8-11(14(15)18)20-9(3)7-13(17)19-4/h9-11H,5-8H2,1-4H3
InChIKeyPALJWTWXDBQWNW-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate (CID 66113723) is methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate is CCC(CC)N1C(=O)CC(SC(C)CC(=O)OC)C1=O.
What is the InChIKey of methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate?
The InChIKey is PALJWTWXDBQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-5-10(6-2)15-12(16)8-11(14(15)18)20-9(3)7-13(17)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)sulfanylbutanoate?
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate has a molecular weight of 301.41 g/mol, XLogP of 1.99, 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)sulfanylbutanoate is sourced from PubChem (CID 66113723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).