(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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Related Compounds

4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 159559888
(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411830
7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carboxylic acid
CID 83860242
3-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 105486245
4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643720
(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
CID 125456068
2-methyl-N-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclobutyl]benzamide
CID 144740074
N-[2-[2-(trifluoromethyl)phenyl]cycloheptyl]propanamide
CID 75399293
N-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]propanamide
CID 97256128
cis-(1S,2S)-1-amino-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 95002534

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).