3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid

C11H19NO4S — CID 105355713

IUPAC3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CC(=O)N1CCCC1
InChIInChI=1S/C11H19NO4S/c1-8(2)10(11(14)15)17(16)7-9(13)12-5-3-4-6-12/h8,10H,3-7H2,1-2H3,(H,14,15)
InChIKeyQHDBFLAAJGNVGI-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.47
Rot. Bonds5

About 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid

3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid (PubChem CID 105355713) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
PubChem CID105355713
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CC(=O)N1CCCC1
InChIInChI=1S/C11H19NO4S/c1-8(2)10(11(14)15)17(16)7-9(13)12-5-3-4-6-12/h8,10H,3-7H2,1-2H3,(H,14,15)
InChIKeyQHDBFLAAJGNVGI-UHFFFAOYSA-N
XLogP0.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913268
(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
CID 107775508
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62310681
2-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468727
3-methyl-2-(2-morpholin-4-ylethylsulfinyl)butanoic acid
CID 105355961
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 62309888
2-methyl-3-oxo-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 114898938
(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one
CID 169219250
ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate
CID 114236065
2-(2-amino-2-methylpropyl)sulfinyl-1-pyrrolidin-1-ylethanone
CID 81189924

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid?
The IUPAC name of 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid (CID 105355713) is 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid?
The canonical SMILES for 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid is CC(C)C(C(=O)O)S(=O)CC(=O)N1CCCC1.
What is the InChIKey of 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid?
The InChIKey is QHDBFLAAJGNVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-8(2)10(11(14)15)17(16)7-9(13)12-5-3-4-6-12/h8,10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid?
3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid is sourced from PubChem (CID 105355713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).