3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid

C13H18N2O5S — CID 146107710

IUPAC3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
SMILESC=C(C)CS(=O)(=O)N1CCC(c2cc(C(=O)O)on2)CC1
InChIInChI=1S/C13H18N2O5S/c1-9(2)8-21(18,19)15-5-3-10(4-6-15)11-7-12(13(16)17)20-14-11/h7,10H,1,3-6,8H2,2H3,(H,16,17)
InChIKeyJJAASRLVYQDOQZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.46
Rot. Bonds5

About 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid

3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 146107710) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID146107710
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
SMILESC=C(C)CS(=O)(=O)N1CCC(c2cc(C(=O)O)on2)CC1
InChIInChI=1S/C13H18N2O5S/c1-9(2)8-21(18,19)15-5-3-10(4-6-15)11-7-12(13(16)17)20-14-11/h7,10H,1,3-6,8H2,2H3,(H,16,17)
InChIKeyJJAASRLVYQDOQZ-UHFFFAOYSA-N
XLogP1.46
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid (CID 146107710) is 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid is C=C(C)CS(=O)(=O)N1CCC(c2cc(C(=O)O)on2)CC1.
What is the InChIKey of 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is JJAASRLVYQDOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(2)8-21(18,19)15-5-3-10(4-6-15)11-7-12(13(16)17)20-14-11/h7,10H,1,3-6,8H2,2H3,(H,16,17).
What are the key properties of 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-2-enylsulfonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 146107710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).