1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H13NO3S — CID 3859249

IUPAC1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCSc1cccc(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)
InChIKeyNHDHIMKQGYJLII-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.85
Rot. Bonds3

About 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3859249) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3859249
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCSc1cccc(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)
InChIKeyNHDHIMKQGYJLII-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
5-Oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 2737107
1-(3-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
CID 2985727
4-[3-(Methylsulfanyl)anilino]-4-oxobutanoic acid
CID 696812
1-(2-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2926548
1-(4-(Dimethylamino)phenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2922124
rel-(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 744166
1-(2-Fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 71541647
(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 744165
(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 750000
(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 750001
(3R)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7219549

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 3859249) is 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CSc1cccc(N2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NHDHIMKQGYJLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16).
What are the key properties of 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3859249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).