[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate

C19H20F3NO5S — CID 88734857

IUPAC[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1cccc(C(F)(F)F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H20F3NO5S/c1-10(17(26)28-18(27)14-7-4-8-23-14)16(29-11(2)24)15(25)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,14,16,23H,4,7-8H2,1-2H3/t10?,14-,16?/m0/s1
InChIKeyXKIDVNROGDJHHR-BHKPVTDMSA-N
MW431.43 g/mol
LogP2.99
Rot. Bonds6

About [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate

[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734857) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734857
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1cccc(C(F)(F)F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H20F3NO5S/c1-10(17(26)28-18(27)14-7-4-8-23-14)16(29-11(2)24)15(25)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,14,16,23H,4,7-8H2,1-2H3/t10?,14-,16?/m0/s1
InChIKeyXKIDVNROGDJHHR-BHKPVTDMSA-N
XLogP2.99
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734857) is [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(C(=O)c1cccc(C(F)(F)F)c1)C(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is XKIDVNROGDJHHR-BHKPVTDMSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-10(17(26)28-18(27)14-7-4-8-23-14)16(29-11(2)24)15(25)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,14,16,23H,4,7-8H2,1-2H3/t10?,14-,16?/m0/s1.
What are the key properties of [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 431.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).