dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

C15H19NO6S — CID 14933002

IUPACdimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H19NO6S/c1-11-4-6-12(7-5-11)23(19,20)16-9-8-15(10-16,13(17)21-2)14(18)22-3/h4-7H,8-10H2,1-3H3
InChIKeyGDUDOUSMCCHFHH-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.72
Rot. Bonds4

About dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (PubChem CID 14933002) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
PubChem CID14933002
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namedimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H19NO6S/c1-11-4-6-12(7-5-11)23(19,20)16-9-8-15(10-16,13(17)21-2)14(18)22-3/h4-7H,8-10H2,1-3H3
InChIKeyGDUDOUSMCCHFHH-UHFFFAOYSA-N
XLogP0.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382882
Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
1-(4-Methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 14699298
Methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 14958406
dimethyl 2-but-2-ynyl-2-[(E)-4-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-2-enyl]propanedioate
CID 17752504
3-Methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 46703874

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (CID 14933002) is dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The InChIKey is GDUDOUSMCCHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-11-4-6-12(7-5-11)23(19,20)16-9-8-15(10-16,13(17)21-2)14(18)22-3/h4-7H,8-10H2,1-3H3.
What are the key properties of dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 14933002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).