(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

C10H15F3NO3S+ — CID 57261499

IUPAC(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)C(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-6-3-2-4-14(6,9(16)17)8(15)7(5-18)10(11,12)13/h6-7H,2-5H2,1H3,(H-,16,17,18)/p+1/t6-,7?,14?/m1/s1
InChIKeyKGSWJBPGJGAEMM-GALKBYNHSA-O
MW286.30 g/mol
LogP2.30
Rot. Bonds2

About (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57261499) has the molecular formula C10H15F3NO3S+ and a molecular weight of 286.30 g/mol. Its IUPAC name is (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57261499
Molecular FormulaC10H15F3NO3S+
Molecular Weight286.30 g/mol
Exact Mass286.07
IUPAC Name(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)C(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-6-3-2-4-14(6,9(16)17)8(15)7(5-18)10(11,12)13/h6-7H,2-5H2,1H3,(H-,16,17,18)/p+1/t6-,7?,14?/m1/s1
InChIKeyKGSWJBPGJGAEMM-GALKBYNHSA-O
XLogP2.30
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57103340
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(2R)-4,4-difluoro-2-methyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57140333
(2R)-2-methyl-1-(4,4,4-trifluoro-3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57156894
(1R,2R,4S)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57264426
1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 164163453
(2R)-2-methyl-1-(2-sulfanylacetyl)pyrrolidin-1-ium-1-carboxylic acid
CID 53956221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57261499) is (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C(CS)C(F)(F)F.
What is the InChIKey of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KGSWJBPGJGAEMM-GALKBYNHSA-O. The full InChI is InChI=1S/C10H14F3NO3S/c1-6-3-2-4-14(6,9(16)17)8(15)7(5-18)10(11,12)13/h6-7H,2-5H2,1H3,(H-,16,17,18)/p+1/t6-,7?,14?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 286.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57261499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).