(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C10H17FNO3S+ — CID 57118030

IUPAC(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](F)C[C@H]1C
InChIInChI=1S/C10H16FNO3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5H2,1-2H3,(H-,14,15,16)/p+1/t6?,7-,8-,12-/m1/s1
InChIKeyKWMDGHFBLQZBSM-FXGWEAOSSA-O
MW250.31 g/mol
LogP1.70
Rot. Bonds2

About (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57118030) has the molecular formula C10H17FNO3S+ and a molecular weight of 250.31 g/mol. Its IUPAC name is (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57118030
Molecular FormulaC10H17FNO3S+
Molecular Weight250.31 g/mol
Exact Mass250.09
IUPAC Name(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](F)C[C@H]1C
InChIInChI=1S/C10H16FNO3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5H2,1-2H3,(H-,14,15,16)/p+1/t6?,7-,8-,12-/m1/s1
InChIKeyKWMDGHFBLQZBSM-FXGWEAOSSA-O
XLogP1.70
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 51.70
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'}

Analyze (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid with MolForge

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Launch Full Analysis

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)-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
(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)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(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-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57118030) is (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CC(CS)C(=O)[N@@+]1(C(=O)O)C[C@H](F)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KWMDGHFBLQZBSM-FXGWEAOSSA-O. The full InChI is InChI=1S/C10H16FNO3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5H2,1-2H3,(H-,14,15,16)/p+1/t6?,7-,8-,12-/m1/s1.
What are the key properties of (1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 250.31 g/mol, XLogP of 1.70, 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-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57118030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).