(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid

C12H15F3NO5S+ — CID 22817841

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C(=O)[N+]1(C(=O)O)CC(=O)C[C@H]1C)C(F)(F)F
InChIInChI=1S/C12H14F3NO5S/c1-6-3-8(18)4-16(6,11(20)21)10(19)9(12(13,14)15)5-22-7(2)17/h6,9H,3-5H2,1-2H3/p+1/t6-,9?,16?/m1/s1
InChIKeyPHZIJRXYHKBEON-YBVIVYLXSA-O
MW342.32 g/mol
LogP1.83
Rot. Bonds3

About (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid (PubChem CID 22817841) has the molecular formula C12H15F3NO5S+ and a molecular weight of 342.32 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid
PubChem CID22817841
Molecular FormulaC12H15F3NO5S+
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C(=O)[N+]1(C(=O)O)CC(=O)C[C@H]1C)C(F)(F)F
InChIInChI=1S/C12H14F3NO5S/c1-6-3-8(18)4-16(6,11(20)21)10(19)9(12(13,14)15)5-22-7(2)17/h6,9H,3-5H2,1-2H3/p+1/t6-,9?,16?/m1/s1
InChIKeyPHZIJRXYHKBEON-YBVIVYLXSA-O
XLogP1.83
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid (CID 22817841) is (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C(=O)[N+]1(C(=O)O)CC(=O)C[C@H]1C)C(F)(F)F.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is PHZIJRXYHKBEON-YBVIVYLXSA-O. The full InChI is InChI=1S/C12H14F3NO5S/c1-6-3-8(18)4-16(6,11(20)21)10(19)9(12(13,14)15)5-22-7(2)17/h6,9H,3-5H2,1-2H3/p+1/t6-,9?,16?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 22817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).