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

C12H10F3NO3S — CID 168691782

IUPAC5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C12H10F3NO3S/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)
InChIKeyBRHXLKGREXAXDJ-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.74
Rot. Bonds3

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

5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 168691782) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID168691782
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C12H10F3NO3S/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)
InChIKeyBRHXLKGREXAXDJ-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168508919
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692129
methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
CID 168695303
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 88826214
3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 140977118
1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691781
1-(4-formamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168654587

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid (CID 168691782) is 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of 5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BRHXLKGREXAXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/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-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of 2.74, 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-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).