3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate

C13H12NO4S- — CID 6925384

IUPAC3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
SMILESO=C([O-])CCS[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/p-1/t10-/m1/s1
InChIKeyLVDSGUSECJUOMR-SNVBAGLBSA-M
MW278.31 g/mol
LogP0.19
Rot. Bonds5

About 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate

3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate (PubChem CID 6925384) has the molecular formula C13H12NO4S- and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
PubChem CID6925384
Molecular FormulaC13H12NO4S-
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
SMILESO=C([O-])CCS[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/p-1/t10-/m1/s1
InChIKeyLVDSGUSECJUOMR-SNVBAGLBSA-M
XLogP0.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7372003
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-iodophenyl)propanamide
CID 27136917
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827049
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate?
The IUPAC name of 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate (CID 6925384) is 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate?
The canonical SMILES for 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate is O=C([O-])CCS[C@@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate?
The InChIKey is LVDSGUSECJUOMR-SNVBAGLBSA-M. The full InChI is InChI=1S/C13H13NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/p-1/t10-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate?
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate has a molecular weight of 278.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 6925384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).