4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C19H22F3NO4S — CID 88746247

IUPAC4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCCCC(=O)OC(=O)[C@@]1(Cc2cccc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C19H22F3NO4S/c1-13(24)28-10-3-7-16(25)27-17(26)18(8-4-9-23-18)12-14-5-2-6-15(11-14)19(20,21)22/h2,5-6,11,23H,3-4,7-10,12H2,1H3/t18-/m0/s1
InChIKeyMXIYGFQFWOVAAA-SFHVURJKSA-N
MW417.45 g/mol
LogP3.50
Rot. Bonds7

About 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 88746247) has the molecular formula C19H22F3NO4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID88746247
Molecular FormulaC19H22F3NO4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCCCC(=O)OC(=O)[C@@]1(Cc2cccc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C19H22F3NO4S/c1-13(24)28-10-3-7-16(25)27-17(26)18(8-4-9-23-18)12-14-5-2-6-15(11-14)19(20,21)22/h2,5-6,11,23H,3-4,7-10,12H2,1H3/t18-/m0/s1
InChIKeyMXIYGFQFWOVAAA-SFHVURJKSA-N
XLogP3.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 88746247) is 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is CC(=O)SCCCC(=O)OC(=O)[C@@]1(Cc2cccc(C(F)(F)F)c2)CCCN1.
What is the InChIKey of 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is MXIYGFQFWOVAAA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22F3NO4S/c1-13(24)28-10-3-7-16(25)27-17(26)18(8-4-9-23-18)12-14-5-2-6-15(11-14)19(20,21)22/h2,5-6,11,23H,3-4,7-10,12H2,1H3/t18-/m0/s1.
What are the key properties of 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88746247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).