2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H10F3NO3 — CID 69312641

IUPAC2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(C(F)(F)F)C1=O
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)16-7-6-11(9(16)17,10(18)19)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19)
InChIKeyXDIFAAPSHWNSHL-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.76
Rot. Bonds2

About 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid

2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 69312641) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID69312641
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(C(F)(F)F)C1=O
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)16-7-6-11(9(16)17,10(18)19)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19)
InChIKeyXDIFAAPSHWNSHL-UHFFFAOYSA-N
XLogP1.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 69312641) is 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(C(F)(F)F)C1=O.
What is the InChIKey of 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XDIFAAPSHWNSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)16-7-6-11(9(16)17,10(18)19)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19).
What are the key properties of 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-phenyl-1-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69312641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).