(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate

C10H12F3NO4S — CID 88778797

IUPAC(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESO=C(CCSC(=O)[C@@H]1CCCN1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S/c11-10(12,13)9(17)18-7(15)3-5-19-8(16)6-2-1-4-14-6/h6,14H,1-5H2/t6-/m0/s1
InChIKeyUFKIEGWZFFSUMR-LURJTMIESA-N
MW299.27 g/mol
LogP1.02
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate

(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate (PubChem CID 88778797) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate
PubChem CID88778797
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESO=C(CCSC(=O)[C@@H]1CCCN1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S/c11-10(12,13)9(17)18-7(15)3-5-19-8(16)6-2-1-4-14-6/h6,14H,1-5H2/t6-/m0/s1
InChIKeyUFKIEGWZFFSUMR-LURJTMIESA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.02
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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Related Compounds

methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10686951
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88770010
3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
CID 88778796
(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88781337
(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88782310
[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782365
(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropaneperoxoate
CID 141766499
[2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetyl] 2,2,2-trifluoroacetate
CID 141766500
2-[(2S)-pyrrolidine-2-carbonyl]sulfanylacetic acid;2,2,2-trifluoroacetic acid
CID 158955604
sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride
CID 173442598

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate (CID 88778797) is (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate is O=C(CCSC(=O)[C@@H]1CCCN1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate?
The InChIKey is UFKIEGWZFFSUMR-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F3NO4S/c11-10(12,13)9(17)18-7(15)3-5-19-8(16)6-2-1-4-14-6/h6,14H,1-5H2/t6-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate?
(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate has a molecular weight of 299.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 88778797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).