5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid

C12H10F3NO4 — CID 2741829

IUPAC5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)20-9-3-1-8(2-4-9)16-6-7(11(18)19)5-10(16)17/h1-4,7H,5-6H2,(H,18,19)
InChIKeyXEGOMPWWQGMOQJ-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.02
Rot. Bonds3

About 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 2741829) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID2741829
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)20-9-3-1-8(2-4-9)16-6-7(11(18)19)5-10(16)17/h1-4,7H,5-6H2,(H,18,19)
InChIKeyXEGOMPWWQGMOQJ-UHFFFAOYSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 2741829) is 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XEGOMPWWQGMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)20-9-3-1-8(2-4-9)16-6-7(11(18)19)5-10(16)17/h1-4,7H,5-6H2,(H,18,19).
What are the key properties of 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2741829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).