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

C15H17NO4S — CID 66113773

IUPACmethyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C15H17NO4S/c1-10(15(19)20-2)9-21-12-8-13(17)16(14(12)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyZUAJAKRSDGHHEY-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.86
Rot. Bonds5

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

methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate (PubChem CID 66113773) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
PubChem CID66113773
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C15H17NO4S/c1-10(15(19)20-2)9-21-12-8-13(17)16(14(12)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyZUAJAKRSDGHHEY-UHFFFAOYSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.86
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-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate (CID 66113773) is methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
The InChIKey is ZUAJAKRSDGHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10(15(19)20-2)9-21-12-8-13(17)16(14(12)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate?
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate has a molecular weight of 307.37 g/mol, XLogP of 1.86, 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-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66113773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).