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

C14H12F3NO4S — CID 43827038

IUPAC2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(SC1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C14H12F3NO4S/c1-7(13(21)22)23-10-6-11(19)18(12(10)20)9-5-3-2-4-8(9)14(15,16)17/h2-5,7,10H,6H2,1H3,(H,21,22)
InChIKeyPWDZZSBTDBOMSJ-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.54
Rot. Bonds4

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

2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43827038) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43827038
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(SC1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C14H12F3NO4S/c1-7(13(21)22)23-10-6-11(19)18(12(10)20)9-5-3-2-4-8(9)14(15,16)17/h2-5,7,10H,6H2,1H3,(H,21,22)
InChIKeyPWDZZSBTDBOMSJ-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.54
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 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 43827038) is 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is CC(SC1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is PWDZZSBTDBOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-7(13(21)22)23-10-6-11(19)18(12(10)20)9-5-3-2-4-8(9)14(15,16)17/h2-5,7,10H,6H2,1H3,(H,21,22).
What are the key properties of 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 347.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43827038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).