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

C9H12F3NO3S — CID 88770190

IUPAC[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1)C(CS)C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)16-8(15)6-2-1-3-13-6/h5-6,13,17H,1-4H2/t5?,6-/m0/s1
InChIKeyCPMAMLSLDDVBDC-GDVGLLTNSA-N
MW271.26 g/mol
LogP0.92
Rot. Bonds3

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

[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88770190) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88770190
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1)C(CS)C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)16-8(15)6-2-1-3-13-6/h5-6,13,17H,1-4H2/t5?,6-/m0/s1
InChIKeyCPMAMLSLDDVBDC-GDVGLLTNSA-N
XLogP0.92
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88770190) is [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(OC(=O)[C@@H]1CCCN1)C(CS)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is CPMAMLSLDDVBDC-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)16-8(15)6-2-1-3-13-6/h5-6,13,17H,1-4H2/t5?,6-/m0/s1.
What are the key properties of [3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate?
[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 0.92, 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] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88770190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).