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

C15H20N2O5S — CID 155543228

IUPACmethyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N2O5S/c1-9(2)17-13(18)8-12(15(19)22-3)14(17)10-4-6-11(7-5-10)23(16,20)21/h4-7,9,12,14H,8H2,1-3H3,(H2,16,20,21)/t12-,14+/m1/s1
InChIKeyDBXHVUXNNWVRKI-OCCSQVGLSA-N
MW340.40 g/mol
LogP0.81
Rot. Bonds4

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

methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (PubChem CID 155543228) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
PubChem CID155543228
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N2O5S/c1-9(2)17-13(18)8-12(15(19)22-3)14(17)10-4-6-11(7-5-10)23(16,20)21/h4-7,9,12,14H,8H2,1-3H3,(H2,16,20,21)/t12-,14+/m1/s1
InChIKeyDBXHVUXNNWVRKI-OCCSQVGLSA-N
XLogP0.81
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate (CID 155543228) is methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is DBXHVUXNNWVRKI-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9(2)17-13(18)8-12(15(19)22-3)14(17)10-4-6-11(7-5-10)23(16,20)21/h4-7,9,12,14H,8H2,1-3H3,(H2,16,20,21)/t12-,14+/m1/s1.
What are the key properties of methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate?
methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 155543228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).