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

C21H22N2O7S — CID 177473864

IUPACethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22N2O7S/c1-4-30-20(25)21(3)18(15-7-9-16(10-8-15)23(26)27)13-19(24)22(21)31(28,29)17-11-5-14(2)6-12-17/h5-12,18H,4,13H2,1-3H3/t18-,21+/m1/s1
InChIKeyJXYOHUDHPDSLLF-NQIIRXRSSA-N
MW446.48 g/mol
LogP2.93
Rot. Bonds6

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

ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 177473864) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID177473864
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Nameethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22N2O7S/c1-4-30-20(25)21(3)18(15-7-9-16(10-8-15)23(26)27)13-19(24)22(21)31(28,29)17-11-5-14(2)6-12-17/h5-12,18H,4,13H2,1-3H3/t18-,21+/m1/s1
InChIKeyJXYOHUDHPDSLLF-NQIIRXRSSA-N
XLogP2.93
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.93
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)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate (CID 177473864) is ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)[C@@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JXYOHUDHPDSLLF-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-4-30-20(25)21(3)18(15-7-9-16(10-8-15)23(26)27)13-19(24)22(21)31(28,29)17-11-5-14(2)6-12-17/h5-12,18H,4,13H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 177473864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).