methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate

C14H19NO7S2 — CID 44569013

IUPACmethyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO7S2/c1-10-4-6-12(7-5-10)24(19,20)15-9-11(22-23(3,17)18)8-13(15)14(16)21-2/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyXDGPYCILXATFIO-YPMHNXCESA-N
MW377.44 g/mol
LogP0.28
Rot. Bonds5

About methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate (PubChem CID 44569013) has the molecular formula C14H19NO7S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate
PubChem CID44569013
Molecular FormulaC14H19NO7S2
Molecular Weight377.44 g/mol
Exact Mass377.06
IUPAC Namemethyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO7S2/c1-10-4-6-12(7-5-10)24(19,20)15-9-11(22-23(3,17)18)8-13(15)14(16)21-2/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyXDGPYCILXATFIO-YPMHNXCESA-N
XLogP0.28
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.28
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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Related Compounds

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
trans-1-Benzenesulfonyl-4-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 18445902
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-(3-Phenyl-acryloyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569024
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Benzenesulfonyl-4-benzenesulfonyloxy-pyrrolidine-2-carboxylic acid methyl ester
CID 44569039

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate (CID 44569013) is methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is XDGPYCILXATFIO-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19NO7S2/c1-10-4-6-12(7-5-10)24(19,20)15-9-11(22-23(3,17)18)8-13(15)14(16)21-2/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-methylsulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44569013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).