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

C13H15NO5S — CID 44576563

IUPACmethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyJMCBIKYQULEIOX-LBPRGKRZSA-N
MW297.33 g/mol
LogP0.50
Rot. Bonds3

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

methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate (PubChem CID 44576563) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
PubChem CID44576563
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyJMCBIKYQULEIOX-LBPRGKRZSA-N
XLogP0.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate (CID 44576563) is methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The InChIKey is JMCBIKYQULEIOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 44576563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).