(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate

C11H14F3NO4S — CID 88781337

IUPAC(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S/c1-6(16)20-8(11(12,13)14)5-9(17)19-10(18)7-3-2-4-15-7/h7-8,15H,2-5H2,1H3/t7-,8?/m0/s1
InChIKeyDFJVZJWMLOILPE-JAMMHHFISA-N
MW313.30 g/mol
LogP1.41
Rot. Bonds4

About (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate

(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88781337) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88781337
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S/c1-6(16)20-8(11(12,13)14)5-9(17)19-10(18)7-3-2-4-15-7/h7-8,15H,2-5H2,1H3/t7-,8?/m0/s1
InChIKeyDFJVZJWMLOILPE-JAMMHHFISA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.41
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-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88781337) is (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.
What is the InChIKey of (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is DFJVZJWMLOILPE-JAMMHHFISA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-6(16)20-8(11(12,13)14)5-9(17)19-10(18)7-3-2-4-15-7/h7-8,15H,2-5H2,1H3/t7-,8?/m0/s1.
What are the key properties of (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate?
(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 313.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88781337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).