methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate

C19H20N2O6S — CID 155549266

IUPACmethyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20N2O6S/c1-26-14-7-5-13(6-8-14)21-17(22)11-16(19(23)27-2)18(21)12-3-9-15(10-4-12)28(20,24)25/h3-10,16,18H,11H2,1-2H3,(H2,20,24,25)/t16-,18+/m1/s1
InChIKeyJIXJQYLYFCMQJV-AEFFLSMTSA-N
MW404.44 g/mol
LogP1.61
Rot. Bonds5

About methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate

methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (PubChem CID 155549266) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
PubChem CID155549266
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20N2O6S/c1-26-14-7-5-13(6-8-14)21-17(22)11-16(19(23)27-2)18(21)12-3-9-15(10-4-12)28(20,24)25/h3-10,16,18H,11H2,1-2H3,(H2,20,24,25)/t16-,18+/m1/s1
InChIKeyJIXJQYLYFCMQJV-AEFFLSMTSA-N
XLogP1.61
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (CID 155549266) is methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is JIXJQYLYFCMQJV-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-26-14-7-5-13(6-8-14)21-17(22)11-16(19(23)27-2)18(21)12-3-9-15(10-4-12)28(20,24)25/h3-10,16,18H,11H2,1-2H3,(H2,20,24,25)/t16-,18+/m1/s1.
What are the key properties of methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-(4-methoxyphenyl)-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 155549266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).