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

C27H26N2O7S — CID 11443830

IUPACethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H26N2O7S/c1-3-36-27(31)24-23(20-11-13-21(14-12-20)29(32)33)25(37(34,35)22-15-9-18(2)10-16-22)26(30)28(24)17-19-7-5-4-6-8-19/h4-16,23-25H,3,17H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyJYTPJBKIBNKQCC-DSITVLBTSA-N
MW522.58 g/mol
LogP3.80
Rot. Bonds8

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

ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 11443830) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID11443830
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Nameethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H26N2O7S/c1-3-36-27(31)24-23(20-11-13-21(14-12-20)29(32)33)25(37(34,35)22-15-9-18(2)10-16-22)26(30)28(24)17-19-7-5-4-6-8-19/h4-16,23-25H,3,17H2,1-2H3/t23-,24+,25+/m1/s1
InChIKeyJYTPJBKIBNKQCC-DSITVLBTSA-N
XLogP3.80
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate (CID 11443830) is ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[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-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JYTPJBKIBNKQCC-DSITVLBTSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-3-36-27(31)24-23(20-11-13-21(14-12-20)29(32)33)25(37(34,35)22-15-9-18(2)10-16-22)26(30)28(24)17-19-7-5-4-6-8-19/h4-16,23-25H,3,17H2,1-2H3/t23-,24+,25+/m1/s1.
What are the key properties of ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11443830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).