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

C19H20N2O5S — CID 155544664

IUPACmethyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H20N2O5S/c1-12-3-5-13(6-4-12)18-16(19(23)26-2)11-17(22)21(18)14-7-9-15(10-8-14)27(20,24)25/h3-10,16,18H,11H2,1-2H3,(H2,20,24,25)/t16-,18+/m1/s1
InChIKeyRPZHLWQWQFZNSB-AEFFLSMTSA-N
MW388.45 g/mol
LogP1.91
Rot. Bonds4

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

methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (PubChem CID 155544664) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
PubChem CID155544664
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H20N2O5S/c1-12-3-5-13(6-4-12)18-16(19(23)26-2)11-17(22)21(18)14-7-9-15(10-8-14)27(20,24)25/h3-10,16,18H,11H2,1-2H3,(H2,20,24,25)/t16-,18+/m1/s1
InChIKeyRPZHLWQWQFZNSB-AEFFLSMTSA-N
XLogP1.91
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (CID 155544664) is methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is RPZHLWQWQFZNSB-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-3-5-13(6-4-12)18-16(19(23)26-2)11-17(22)21(18)14-7-9-15(10-8-14)27(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)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(4-methylphenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 155544664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).