dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate

C18H21NO7S — CID 102129993

IUPACdimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
SMILESC/C=C/[C@H]1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO7S/c1-5-6-13-11-15(20)19(18(13,16(21)25-3)17(22)26-4)27(23,24)14-9-7-12(2)8-10-14/h5-10,13H,11H2,1-4H3/b6-5+/t13-/m0/s1
InChIKeySJOMEKAXCROACR-GFUIURDCSA-N
MW395.43 g/mol
LogP1.19
Rot. Bonds5

About dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate

dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate (PubChem CID 102129993) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
PubChem CID102129993
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Namedimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
SMILESC/C=C/[C@H]1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO7S/c1-5-6-13-11-15(20)19(18(13,16(21)25-3)17(22)26-4)27(23,24)14-9-7-12(2)8-10-14/h5-10,13H,11H2,1-4H3/b6-5+/t13-/m0/s1
InChIKeySJOMEKAXCROACR-GFUIURDCSA-N
XLogP1.19
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840316
Methyl 4-fluoro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 123467187
methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
CID 11025670
Methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
CID 102129989
3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
CID 134948142
methyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 138976444
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139050405
ethyl (2S,3R)-3-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177563967
Methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 3888009

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate (CID 102129993) is dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate is C/C=C/[C@H]1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate?
The InChIKey is SJOMEKAXCROACR-GFUIURDCSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-5-6-13-11-15(20)19(18(13,16(21)25-3)17(22)26-4)27(23,24)14-9-7-12(2)8-10-14/h5-10,13H,11H2,1-4H3/b6-5+/t13-/m0/s1.
What are the key properties of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate?
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate has a molecular weight of 395.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102129993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).