2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid

C12H21NO4S — CID 83197883

IUPAC2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid
SMILESC=CCS(=O)(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4S/c1-4-8-18(16,17)13-7-5-6-10(9-13)12(2,3)11(14)15/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyCOYQYBNCQFWJLS-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.33
Rot. Bonds5

About 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid

2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid (PubChem CID 83197883) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid
PubChem CID83197883
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid
SMILESC=CCS(=O)(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4S/c1-4-8-18(16,17)13-7-5-6-10(9-13)12(2,3)11(14)15/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyCOYQYBNCQFWJLS-UHFFFAOYSA-N
XLogP1.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(1-piperidin-1-ylsulfonylpiperidin-3-yl)propanoic acid
CID 83198833
2-[1-(diethylsulfamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198043
2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198963
2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid
CID 83198227
2-[1-(2-fluoroethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197467
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-methyl-2-[1-(2-methylidenebutyl)piperidin-3-yl]propanoic acid
CID 83198145
2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
CID 106727680
(2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 79673182
2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198042
2-methyl-2-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197573
2-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-3-yl]propanoic acid
CID 112590712

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid (CID 83197883) is 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid is C=CCS(=O)(=O)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid?
The InChIKey is COYQYBNCQFWJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-4-8-18(16,17)13-7-5-6-10(9-13)12(2,3)11(14)15/h4,10H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid?
2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid is sourced from PubChem (CID 83197883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).