3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid

C11H21NO3S — CID 107913267

IUPAC3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CCN1CCCC1
InChIInChI=1S/C11H21NO3S/c1-9(2)10(11(13)14)16(15)8-7-12-5-3-4-6-12/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyYQHYJMLJAFJQQD-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.94
Rot. Bonds6

About 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid

3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid (PubChem CID 107913267) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
PubChem CID107913267
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CCN1CCCC1
InChIInChI=1S/C11H21NO3S/c1-9(2)10(11(13)14)16(15)8-7-12-5-3-4-6-12/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyYQHYJMLJAFJQQD-UHFFFAOYSA-N
XLogP0.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-morpholin-4-ylethylsulfinyl)butanoic acid
CID 105355961
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913268
3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
CID 105355713
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62312460
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
tetrakis(carbonofluoridic acid);tetrakis(1-propylpyrrolidine)
CID 173154701
2-(2-piperidin-1-ylethylamino)propanoic acid
CID 43467348
2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid
CID 57020301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid (CID 107913267) is 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid is CC(C)C(C(=O)O)S(=O)CCN1CCCC1.
What is the InChIKey of 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
The InChIKey is YQHYJMLJAFJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(2)10(11(13)14)16(15)8-7-12-5-3-4-6-12/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid is sourced from PubChem (CID 107913267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).