(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

C10H14F4NO3S+ — CID 57103340

IUPAC(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](F)C[N@+]1(C(=O)O)C(=O)C(CS)C(F)(F)F
InChIInChI=1S/C10H13F4NO3S/c1-5-2-6(11)3-15(5,9(17)18)8(16)7(4-19)10(12,13)14/h5-7H,2-4H2,1H3,(H-,17,18,19)/p+1/t5-,6-,7?,15-/m1/s1
InChIKeyDFLGUFSICPUULD-UKMQQJOMSA-O
MW304.29 g/mol
LogP2.25
Rot. Bonds2

About (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57103340) has the molecular formula C10H14F4NO3S+ and a molecular weight of 304.29 g/mol. Its IUPAC name is (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57103340
Molecular FormulaC10H14F4NO3S+
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Name(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](F)C[N@+]1(C(=O)O)C(=O)C(CS)C(F)(F)F
InChIInChI=1S/C10H13F4NO3S/c1-5-2-6(11)3-15(5,9(17)18)8(16)7(4-19)10(12,13)14/h5-7H,2-4H2,1H3,(H-,17,18,19)/p+1/t5-,6-,7?,15-/m1/s1
InChIKeyDFLGUFSICPUULD-UKMQQJOMSA-O
XLogP2.25
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.25
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-(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
(2R)-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57261499
(1R,2R,4S)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57264426
(2R)-2-methyl-1-(2-sulfanylacetyl)pyrrolidin-1-ium-1-carboxylic acid
CID 53956221
(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 54267962

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57103340) is (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1C[C@@H](F)C[N@+]1(C(=O)O)C(=O)C(CS)C(F)(F)F.
What is the InChIKey of (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DFLGUFSICPUULD-UKMQQJOMSA-O. The full InChI is InChI=1S/C10H13F4NO3S/c1-5-2-6(11)3-15(5,9(17)18)8(16)7(4-19)10(12,13)14/h5-7H,2-4H2,1H3,(H-,17,18,19)/p+1/t5-,6-,7?,15-/m1/s1.
What are the key properties of (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-fluoro-2-methyl-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57103340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).