(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H17F3NO4S+ — CID 57025138

IUPAC(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-7-4-3-5-16(7,11(19)20)10(18)6-9(12(13,14)15)21-8(2)17/h7,9H,3-6H2,1-2H3/p+1/t7-,9?,16?/m1/s1
InChIKeyOWOFGDCBDDJITR-ZELGWNNZSA-O
MW328.33 g/mol
LogP2.79
Rot. Bonds3

About (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57025138) has the molecular formula C12H17F3NO4S+ and a molecular weight of 328.33 g/mol. Its IUPAC name is (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57025138
Molecular FormulaC12H17F3NO4S+
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S/c1-7-4-3-5-16(7,11(19)20)10(18)6-9(12(13,14)15)21-8(2)17/h7,9H,3-6H2,1-2H3/p+1/t7-,9?,16?/m1/s1
InChIKeyOWOFGDCBDDJITR-ZELGWNNZSA-O
XLogP2.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methyl-4-oxopyrrolidin-1-ium-1-carboxylic acid
CID 22817841
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 56996633
(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57012304
(2R)-4,4-difluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57053929
(2R)-1-(2-acetylsulfanyl-3,3,3-trifluoropropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57090951
(2R)-2-methyl-1-(3,3,3-trifluoro-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57095693
(2R)-4,4-difluoro-2-methyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57140333
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57155538
(2R)-2-methyl-1-(4,4,4-trifluoro-3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57156894
(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57256214
(2S)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylic acid
CID 117928005
(2R)-2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylic acid
CID 117928051

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57025138) is (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F.
What is the InChIKey of (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is OWOFGDCBDDJITR-ZELGWNNZSA-O. The full InChI is InChI=1S/C12H16F3NO4S/c1-7-4-3-5-16(7,11(19)20)10(18)6-9(12(13,14)15)21-8(2)17/h7,9H,3-6H2,1-2H3/p+1/t7-,9?,16?/m1/s1.
What are the key properties of (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57025138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).