methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate

C12H14N2O5S — CID 50873964

IUPACmethyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)8-6-11(15)14(7-8)9-2-4-10(5-3-9)20(13,17)18/h2-5,8H,6-7H2,1H3,(H2,13,17,18)
InChIKeyILHVIROQSRNVIQ-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.14
Rot. Bonds3

About methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate

methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (PubChem CID 50873964) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
PubChem CID50873964
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)8-6-11(15)14(7-8)9-2-4-10(5-3-9)20(13,17)18/h2-5,8H,6-7H2,1H3,(H2,13,17,18)
InChIKeyILHVIROQSRNVIQ-UHFFFAOYSA-N
XLogP-0.14
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (CID 50873964) is methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is ILHVIROQSRNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-19-12(16)8-6-11(15)14(7-8)9-2-4-10(5-3-9)20(13,17)18/h2-5,8H,6-7H2,1H3,(H2,13,17,18).
What are the key properties of methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 298.32 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 50873964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).