3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid

C13H14ClNO3S — CID 168707797

IUPAC3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1Cl)N1CC(S)CC1=O
InChIInChI=1S/C13H14ClNO3S/c14-10-4-2-1-3-9(10)11(6-13(17)18)15-7-8(19)5-12(15)16/h1-4,8,11,19H,5-7H2,(H,17,18)
InChIKeyWTJMHVRKZVHWIM-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.39
Rot. Bonds4

About 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid

3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid (PubChem CID 168707797) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
PubChem CID168707797
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1Cl)N1CC(S)CC1=O
InChIInChI=1S/C13H14ClNO3S/c14-10-4-2-1-3-9(10)11(6-13(17)18)15-7-8(19)5-12(15)16/h1-4,8,11,19H,5-7H2,(H,17,18)
InChIKeyWTJMHVRKZVHWIM-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3849150
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
3-(2-fluorophenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716634
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
3-(2-chlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526362
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 168506716
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
CID 168687035
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid (CID 168707797) is 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid is O=C(O)CC(c1ccccc1Cl)N1CC(S)CC1=O.
What is the InChIKey of 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The InChIKey is WTJMHVRKZVHWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-10-4-2-1-3-9(10)11(6-13(17)18)15-7-8(19)5-12(15)16/h1-4,8,11,19H,5-7H2,(H,17,18).
What are the key properties of 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid has a molecular weight of 299.78 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168707797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).