O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate

C22H28F3NO3S — CID 57047861

About O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate

O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate (PubChem CID 57047861) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate.

Molecular Properties

• Compound Name: O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
• PubChem CID: 57047861
• Molecular Formula: C22H28F3NO3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.17
• IUPAC Name: O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
• SMILES: CCCOC(=S)[C@@H]1C(c2ccc(C(F)(F)F)cc2)CCN1C(=O)C(=O)C(C)(C)CC
• InChI: InChI=1S/C22H28F3NO3S/c1-5-13-29-20(30)17-16(14-7-9-15(10-8-14)22(23,24)25)11-12-26(17)19(28)18(27)21(3,4)6-2/h7-10,16-17H,5-6,11-13H2,1-4H3/t16?,17-/m0/s1
• InChIKey: QAXWBVBBHUJIGO-DJNXLDHESA-N
• XLogP: 5.15
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate?

The IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate (CID 57047861) is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate.

What is the SMILES notation for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate?

The canonical SMILES for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate is CCCOC(=S)[C@@H]1C(c2ccc(C(F)(F)F)cc2)CCN1C(=O)C(=O)C(C)(C)CC.

What is the InChIKey of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate?

The InChIKey is QAXWBVBBHUJIGO-DJNXLDHESA-N. The full InChI is InChI=1S/C22H28F3NO3S/c1-5-13-29-20(30)17-16(14-7-9-15(10-8-14)22(23,24)25)11-12-26(17)19(28)18(27)21(3,4)6-2/h7-10,16-17H,5-6,11-13H2,1-4H3/t16?,17-/m0/s1.

What are the key properties of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate?

O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate has a molecular weight of 443.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate is sourced from PubChem (CID 57047861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).