(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate

C10H12F3NO4S — CID 88782310

IUPAC(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S/c1-5(15)19-7(10(11,12)13)9(17)18-8(16)6-3-2-4-14-6/h6-7,14H,2-4H2,1H3/t6-,7?/m0/s1
InChIKeyZJSRICRWSMNZIK-PKPIPKONSA-N
MW299.27 g/mol
LogP1.02
Rot. Bonds3

About (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate

(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88782310) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88782310
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S/c1-5(15)19-7(10(11,12)13)9(17)18-8(16)6-3-2-4-14-6/h6-7,14H,2-4H2,1H3/t6-,7?/m0/s1
InChIKeyZJSRICRWSMNZIK-PKPIPKONSA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88782310) is (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.
What is the InChIKey of (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZJSRICRWSMNZIK-PKPIPKONSA-N. The full InChI is InChI=1S/C10H12F3NO4S/c1-5(15)19-7(10(11,12)13)9(17)18-8(16)6-3-2-4-14-6/h6-7,14H,2-4H2,1H3/t6-,7?/m0/s1.
What are the key properties of (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate?
(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88782310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).