methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate

C13H21NO9S — CID 102423159

IUPACmethyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H]2OC(C)(C)O[C@@H]2COS(C)(=O)=O)NC(=O)[C@H]1O
InChIInChI=1S/C13H21NO9S/c1-13(2)22-6(5-21-24(4,18)19)10(23-13)8-7(12(17)20-3)9(15)11(16)14-8/h6-10,15H,5H2,1-4H3,(H,14,16)/t6-,7-,8+,9+,10-/m1/s1
InChIKeyIMIQMRUHALTYFL-FHNUBNKASA-N
MW367.38 g/mol
LogP-1.87
Rot. Bonds5

About methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate

methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate (PubChem CID 102423159) has the molecular formula C13H21NO9S and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate
PubChem CID102423159
Molecular FormulaC13H21NO9S
Molecular Weight367.38 g/mol
Exact Mass367.09
IUPAC Namemethyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H]2OC(C)(C)O[C@@H]2COS(C)(=O)=O)NC(=O)[C@H]1O
InChIInChI=1S/C13H21NO9S/c1-13(2)22-6(5-21-24(4,18)19)10(23-13)8-7(12(17)20-3)9(15)11(16)14-8/h6-10,15H,5H2,1-4H3,(H,14,16)/t6-,7-,8+,9+,10-/m1/s1
InChIKeyIMIQMRUHALTYFL-FHNUBNKASA-N
XLogP-1.87
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate
CID 102423162

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate (CID 102423159) is methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1[C@@H]([C@@H]2OC(C)(C)O[C@@H]2COS(C)(=O)=O)NC(=O)[C@H]1O.
What is the InChIKey of methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IMIQMRUHALTYFL-FHNUBNKASA-N. The full InChI is InChI=1S/C13H21NO9S/c1-13(2)22-6(5-21-24(4,18)19)10(23-13)8-7(12(17)20-3)9(15)11(16)14-8/h6-10,15H,5H2,1-4H3,(H,14,16)/t6-,7-,8+,9+,10-/m1/s1.
What are the key properties of methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate?
methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of -1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 102423159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).