[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate

C11H13F4NO4S — CID 88781379

IUPAC[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C(=O)OC(=O)[C@]1(F)CCCN1)C(F)(F)F
InChIInChI=1S/C11H13F4NO4S/c1-6(17)21-5-7(11(13,14)15)8(18)20-9(19)10(12)3-2-4-16-10/h7,16H,2-5H2,1H3/t7?,10-/m0/s1
InChIKeyJHHYNTDQPUBZIZ-MHPPCMCBSA-N
MW331.29 g/mol
LogP1.56
Rot. Bonds4

About [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate

[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate (PubChem CID 88781379) has the molecular formula C11H13F4NO4S and a molecular weight of 331.29 g/mol. Its IUPAC name is [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
PubChem CID88781379
Molecular FormulaC11H13F4NO4S
Molecular Weight331.29 g/mol
Exact Mass331.05
IUPAC Name[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C(=O)OC(=O)[C@]1(F)CCCN1)C(F)(F)F
InChIInChI=1S/C11H13F4NO4S/c1-6(17)21-5-7(11(13,14)15)8(18)20-9(19)10(12)3-2-4-16-10/h7,16H,2-5H2,1H3/t7?,10-/m0/s1
InChIKeyJHHYNTDQPUBZIZ-MHPPCMCBSA-N
XLogP1.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
The IUPAC name of [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate (CID 88781379) is [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate is CC(=O)SCC(C(=O)OC(=O)[C@]1(F)CCCN1)C(F)(F)F.
What is the InChIKey of [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
The InChIKey is JHHYNTDQPUBZIZ-MHPPCMCBSA-N. The full InChI is InChI=1S/C11H13F4NO4S/c1-6(17)21-5-7(11(13,14)15)8(18)20-9(19)10(12)3-2-4-16-10/h7,16H,2-5H2,1H3/t7?,10-/m0/s1.
What are the key properties of [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate has a molecular weight of 331.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 88781379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).