[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate

C12H16F3NO4S — CID 88782365

IUPAC[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCCC(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-2-9(17)21-6-7(12(13,14)15)10(18)20-11(19)8-4-3-5-16-8/h7-8,16H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyREYTVUBTRCODGS-MQWKRIRWSA-N
MW327.32 g/mol
LogP1.66
Rot. Bonds5

About [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate

[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88782365) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88782365
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC Name[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCCC(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-2-9(17)21-6-7(12(13,14)15)10(18)20-11(19)8-4-3-5-16-8/h7-8,16H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyREYTVUBTRCODGS-MQWKRIRWSA-N
XLogP1.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.66
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88782365) is [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate is CCC(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is REYTVUBTRCODGS-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-2-9(17)21-6-7(12(13,14)15)10(18)20-11(19)8-4-3-5-16-8/h7-8,16H,2-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88782365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).