3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid

C14H12F3NO4S — CID 27150977

IUPAC3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCS[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H12F3NO4S/c15-14(16,17)8-2-1-3-9(6-8)18-11(19)7-10(13(18)22)23-5-4-12(20)21/h1-3,6,10H,4-5,7H2,(H,20,21)/t10-/m1/s1
InChIKeyGLLYIATUUXKJJO-SNVBAGLBSA-N
MW347.31 g/mol
LogP2.55
Rot. Bonds5

About 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid

3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 27150977) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID27150977
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCS[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H12F3NO4S/c15-14(16,17)8-2-1-3-9(6-8)18-11(19)7-10(13(18)22)23-5-4-12(20)21/h1-3,6,10H,4-5,7H2,(H,20,21)/t10-/m1/s1
InChIKeyGLLYIATUUXKJJO-SNVBAGLBSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 27150977) is 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)CCS[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is GLLYIATUUXKJJO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c15-14(16,17)8-2-1-3-9(6-8)18-11(19)7-10(13(18)22)23-5-4-12(20)21/h1-3,6,10H,4-5,7H2,(H,20,21)/t10-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 347.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 27150977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).