ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C25H31NO6S — CID 118221060

IUPACethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H](Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C25H31NO6S/c1-4-31-23(27)16-22-20(15-19-9-7-6-8-10-19)17-26(24(22)25(28)32-5-2)33(29,30)21-13-11-18(3)12-14-21/h6-14,20,22,24H,4-5,15-17H2,1-3H3/t20-,22+,24-/m0/s1
InChIKeyZUQJFYFZOUKPJJ-FJIJXJHWSA-N
MW473.59 g/mol
LogP3.36
Rot. Bonds9

About ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 118221060) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID118221060
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Nameethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H](Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C25H31NO6S/c1-4-31-23(27)16-22-20(15-19-9-7-6-8-10-19)17-26(24(22)25(28)32-5-2)33(29,30)21-13-11-18(3)12-14-21/h6-14,20,22,24H,4-5,15-17H2,1-3H3/t20-,22+,24-/m0/s1
InChIKeyZUQJFYFZOUKPJJ-FJIJXJHWSA-N
XLogP3.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 118221060) is ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C[C@@H]1[C@@H](Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZUQJFYFZOUKPJJ-FJIJXJHWSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-4-31-23(27)16-22-20(15-19-9-7-6-8-10-19)17-26(24(22)25(28)32-5-2)33(29,30)21-13-11-18(3)12-14-21/h6-14,20,22,24H,4-5,15-17H2,1-3H3/t20-,22+,24-/m0/s1.
What are the key properties of ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 473.59 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118221060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).