(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H10F3NO3 — CID 102171467

IUPAC(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1C(=O)NC[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-4-2-1-3-6(8)7-5-16-10(17)9(7)11(18)19/h1-4,7,9H,5H2,(H,16,17)(H,18,19)/t7-,9?/m1/s1
InChIKeyCXFSWGPWZBEPPH-YOXFSPIKSA-N
MW273.21 g/mol
LogP1.62
Rot. Bonds2

About (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 102171467) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID102171467
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1C(=O)NC[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-4-2-1-3-6(8)7-5-16-10(17)9(7)11(18)19/h1-4,7,9H,5H2,(H,16,17)(H,18,19)/t7-,9?/m1/s1
InChIKeyCXFSWGPWZBEPPH-YOXFSPIKSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 102171467) is (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1C(=O)NC[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CXFSWGPWZBEPPH-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)8-4-2-1-3-6(8)7-5-16-10(17)9(7)11(18)19/h1-4,7,9H,5H2,(H,16,17)(H,18,19)/t7-,9?/m1/s1.
What are the key properties of (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102171467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).