methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C19H21NO7S2 — CID 44569012

IUPACmethyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO7S2/c1-14-8-10-16(11-9-14)28(22,23)20-13-15(12-18(20)19(21)26-2)27-29(24,25)17-6-4-3-5-7-17/h3-11,15,18H,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyRTWOQKUHGFRHFX-QAPCUYQASA-N
MW439.51 g/mol
LogP1.71
Rot. Bonds6

About methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 44569012) has the molecular formula C19H21NO7S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID44569012
Molecular FormulaC19H21NO7S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Namemethyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO7S2/c1-14-8-10-16(11-9-14)28(22,23)20-13-15(12-18(20)19(21)26-2)27-29(24,25)17-6-4-3-5-7-17/h3-11,15,18H,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyRTWOQKUHGFRHFX-QAPCUYQASA-N
XLogP1.71
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 44569012) is methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is RTWOQKUHGFRHFX-QAPCUYQASA-N. The full InChI is InChI=1S/C19H21NO7S2/c1-14-8-10-16(11-9-14)28(22,23)20-13-15(12-18(20)19(21)26-2)27-29(24,25)17-6-4-3-5-7-17/h3-11,15,18H,12-13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(benzenesulfonyloxy)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44569012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).