3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid

C15H20N2O5S — CID 168680363

IUPAC3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc(C(CC(=O)O)N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C15H20N2O5S/c1-10-3-2-4-12(5-10)13(7-15(19)20)17-8-11(6-14(17)18)9-23(16,21)22/h2-5,11,13H,6-9H2,1H3,(H,19,20)(H2,16,21,22)
InChIKeyLFZAVJDAFCFIQY-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.65
Rot. Bonds6

About 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid

3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 168680363) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
PubChem CID168680363
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc(C(CC(=O)O)N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C15H20N2O5S/c1-10-3-2-4-12(5-10)13(7-15(19)20)17-8-11(6-14(17)18)9-23(16,21)22/h2-5,11,13H,6-9H2,1H3,(H,19,20)(H2,16,21,22)
InChIKeyLFZAVJDAFCFIQY-UHFFFAOYSA-N
XLogP0.65
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
CID 168674848
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
2-(3-methoxyphenyl)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]acetic acid
CID 168680334
3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716580
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168680411
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
[1-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680284
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonamide
CID 168680649
[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168680206
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid (CID 168680363) is 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc(C(CC(=O)O)N2CC(CS(N)(=O)=O)CC2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is LFZAVJDAFCFIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-10-3-2-4-12(5-10)13(7-15(19)20)17-8-11(6-14(17)18)9-23(16,21)22/h2-5,11,13H,6-9H2,1H3,(H,19,20)(H2,16,21,22).
What are the key properties of 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid?
3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 168680363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).