ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate

C27H27NO5S — CID 101250478

IUPACethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H27NO5S/c1-3-33-27(30)24-23(21-12-8-5-9-13-21)25(34(31,32)22-16-14-19(2)15-17-22)26(29)28(24)18-20-10-6-4-7-11-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyQLQYIYSXKUKJTK-DSITVLBTSA-N
MW477.58 g/mol
LogP3.90
Rot. Bonds7

About ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate

ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 101250478) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID101250478
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Nameethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H27NO5S/c1-3-33-27(30)24-23(21-12-8-5-9-13-21)25(34(31,32)22-16-14-19(2)15-17-22)26(29)28(24)18-20-10-6-4-7-11-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyQLQYIYSXKUKJTK-DSITVLBTSA-N
XLogP3.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 101250478) is ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is QLQYIYSXKUKJTK-DSITVLBTSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-33-27(30)24-23(21-12-8-5-9-13-21)25(34(31,32)22-16-14-19(2)15-17-22)26(29)28(24)18-20-10-6-4-7-11-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24+,25+/m1/s1.
What are the key properties of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 101250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).