methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

C14H17NO5S — CID 56689747

IUPACmethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-10-4-6-11(7-5-10)21(18,19)15-9-8-14(2,12(15)16)13(17)20-3/h4-7H,8-9H2,1-3H3
InChIKeyOMKAKQCJYRYFMK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.10
Rot. Bonds3

About methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 56689747) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID56689747
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-10-4-6-11(7-5-10)21(18,19)15-9-8-14(2,12(15)16)13(17)20-3/h4-7H,8-9H2,1-3H3
InChIKeyOMKAKQCJYRYFMK-UHFFFAOYSA-N
XLogP1.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (CID 56689747) is methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is COC(=O)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is OMKAKQCJYRYFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-4-6-11(7-5-10)21(18,19)15-9-8-14(2,12(15)16)13(17)20-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 56689747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).