tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

C16H21NO5S — CID 11580904

IUPACtert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H21NO5S/c1-11-5-7-12(8-6-11)23(20,21)17-10-9-13(14(17)18)15(19)22-16(2,3)4/h5-8,13H,9-10H2,1-4H3
InChIKeyKQIDXYBTHIBURD-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.87
Rot. Bonds3

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

tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 11580904) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID11580904
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nametert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H21NO5S/c1-11-5-7-12(8-6-11)23(20,21)17-10-9-13(14(17)18)15(19)22-16(2,3)4/h5-8,13H,9-10H2,1-4H3
InChIKeyKQIDXYBTHIBURD-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (CID 11580904) is tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is KQIDXYBTHIBURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-5-7-12(8-6-11)23(20,21)17-10-9-13(14(17)18)15(19)22-16(2,3)4/h5-8,13H,9-10H2,1-4H3.
What are the key properties of tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11580904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).