[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate

C9H11F4NO3S — CID 88781448

IUPAC[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@]1(F)CCCN1)C(CS)C(F)(F)F
InChIInChI=1S/C9H11F4NO3S/c10-8(2-1-3-14-8)7(16)17-6(15)5(4-18)9(11,12)13/h5,14,18H,1-4H2/t5?,8-/m0/s1
InChIKeyZSSFNMISADSKJA-DWHDZERNSA-N
MW289.25 g/mol
LogP1.21
Rot. Bonds3

About [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate

[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate (PubChem CID 88781448) has the molecular formula C9H11F4NO3S and a molecular weight of 289.25 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
PubChem CID88781448
Molecular FormulaC9H11F4NO3S
Molecular Weight289.25 g/mol
Exact Mass289.04
IUPAC Name[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@]1(F)CCCN1)C(CS)C(F)(F)F
InChIInChI=1S/C9H11F4NO3S/c10-8(2-1-3-14-8)7(16)17-6(15)5(4-18)9(11,12)13/h5,14,18H,1-4H2/t5?,8-/m0/s1
InChIKeyZSSFNMISADSKJA-DWHDZERNSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
The IUPAC name of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate (CID 88781448) is [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate is O=C(OC(=O)[C@]1(F)CCCN1)C(CS)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
The InChIKey is ZSSFNMISADSKJA-DWHDZERNSA-N. The full InChI is InChI=1S/C9H11F4NO3S/c10-8(2-1-3-14-8)7(16)17-6(15)5(4-18)9(11,12)13/h5,14,18H,1-4H2/t5?,8-/m0/s1.
What are the key properties of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate?
[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 88781448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).