[3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

C18H17ClF3NO5S — CID 88734149

IUPAC[3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3NO5S/c1-9(24)29-14(8-15(25)28-17(27)13-3-2-6-23-13)16(26)10-4-5-12(19)11(7-10)18(20,21)22/h4-5,7,13-14,23H,2-3,6,8H2,1H3/t13-,14?/m0/s1
InChIKeyAHNUZUCLFYVXNV-LSLKUGRBSA-N
MW451.85 g/mol
LogP3.40
Rot. Bonds6

About [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

[3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734149) has the molecular formula C18H17ClF3NO5S and a molecular weight of 451.85 g/mol. Its IUPAC name is [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734149
Molecular FormulaC18H17ClF3NO5S
Molecular Weight451.85 g/mol
Exact Mass451.05
IUPAC Name[3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3NO5S/c1-9(24)29-14(8-15(25)28-17(27)13-3-2-6-23-13)16(26)10-4-5-12(19)11(7-10)18(20,21)22/h4-5,7,13-14,23H,2-3,6,8H2,1H3/t13-,14?/m0/s1
InChIKeyAHNUZUCLFYVXNV-LSLKUGRBSA-N
XLogP3.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.40
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-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734149) is [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is AHNUZUCLFYVXNV-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H17ClF3NO5S/c1-9(24)29-14(8-15(25)28-17(27)13-3-2-6-23-13)16(26)10-4-5-12(19)11(7-10)18(20,21)22/h4-5,7,13-14,23H,2-3,6,8H2,1H3/t13-,14?/m0/s1.
What are the key properties of [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 451.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetylsulfanyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).