1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid

C18H18F3NO5S — CID 23337595

IUPAC1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5S/c1-10(23)28-14(9-15(24)22-7-3-6-13(22)17(26)27)16(25)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8,13-14H,3,6-7,9H2,1H3,(H,26,27)
InChIKeyVWOKKPJWKTVRJU-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.00
Rot. Bonds6

About 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid

1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23337595) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID23337595
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5S/c1-10(23)28-14(9-15(24)22-7-3-6-13(22)17(26)27)16(25)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8,13-14H,3,6-7,9H2,1H3,(H,26,27)
InChIKeyVWOKKPJWKTVRJU-UHFFFAOYSA-N
XLogP3.00
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid (CID 23337595) is 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VWOKKPJWKTVRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-10(23)28-14(9-15(24)22-7-3-6-13(22)17(26)27)16(25)11-4-2-5-12(8-11)18(19,20)21/h2,4-5,8,13-14H,3,6-7,9H2,1H3,(H,26,27).
What are the key properties of 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?
1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23337595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).