1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate

C21H23NO6S — CID 22854930

IUPAC1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-15-8-10-17(11-9-15)29(25,26)18-12-19(20(23)27-2)22(13-18)21(24)28-14-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyUPJZUTLJRUACAP-RTBURBONSA-N
MW417.48 g/mol
LogP2.72
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 22854930) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID22854930
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-15-8-10-17(11-9-15)29(25,26)18-12-19(20(23)27-2)22(13-18)21(24)28-14-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyUPJZUTLJRUACAP-RTBURBONSA-N
XLogP2.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate (CID 22854930) is 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UPJZUTLJRUACAP-RTBURBONSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-8-10-17(11-9-15)29(25,26)18-12-19(20(23)27-2)22(13-18)21(24)28-14-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 417.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,4R)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 22854930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).