sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride

C11H15F3NNaO4S — CID 173442598

IUPACsodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride
SMILESCC(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C11H14F3NO4S.Na.H/c1-6(16)20-5-7(11(12,13)14)9(17)19-10(18)8-3-2-4-15-8;;/h7-8,15H,2-5H2,1H3;;/q;+1;-1/t7?,8-;;/m0../s1
InChIKeyJJFLHVWDBAYKCU-AEUOCKLGSA-N
MW337.30 g/mol
LogP-1.62
Rot. Bonds4

About sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride

sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride (PubChem CID 173442598) has the molecular formula C11H15F3NNaO4S and a molecular weight of 337.30 g/mol. Its IUPAC name is sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride.

Molecular Properties

Compound Namesodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride
PubChem CID173442598
Molecular FormulaC11H15F3NNaO4S
Molecular Weight337.30 g/mol
Exact Mass337.06
IUPAC Namesodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride
SMILESCC(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C11H14F3NO4S.Na.H/c1-6(16)20-5-7(11(12,13)14)9(17)19-10(18)8-3-2-4-15-8;;/h7-8,15H,2-5H2,1H3;;/q;+1;-1/t7?,8-;;/m0../s1
InChIKeyJJFLHVWDBAYKCU-AEUOCKLGSA-N
XLogP-1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 5-1.62
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
4-(3,3,3-Trifluoropropylsulfanyl)pyrrolidine-2-carboxylic acid
CID 18446342
(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate
CID 88629603
[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88712675
[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88713294
(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-4-aminobutanoyl]pyrrolidine-2-carboxylate
CID 88764286
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88770010
[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88770190
(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate
CID 88778797
(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88781337
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
CID 88781379
[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
CID 88781448

Frequently Asked Questions

What is the IUPAC name of sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride?
The IUPAC name of sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride (CID 173442598) is sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride.
What is the SMILES notation for sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride?
The canonical SMILES for sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride is CC(=O)SCC(C(=O)OC(=O)[C@@H]1CCCN1)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride?
The InChIKey is JJFLHVWDBAYKCU-AEUOCKLGSA-N. The full InChI is InChI=1S/C11H14F3NO4S.Na.H/c1-6(16)20-5-7(11(12,13)14)9(17)19-10(18)8-3-2-4-15-8;;/h7-8,15H,2-5H2,1H3;;/q;+1;-1/t7?,8-;;/m0../s1.
What are the key properties of sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride?
sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride has a molecular weight of 337.30 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride is sourced from PubChem (CID 173442598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).