2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid

C10H19NO6S2 — CID 59253185

IUPAC2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19NO6S2/c1-10(2,9(12)13)19(16,17)8-4-6-11(7-5-8)18(3,14)15/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyGKFVNHWLIKYBBN-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.31
Rot. Bonds4

About 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid

2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid (PubChem CID 59253185) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid
PubChem CID59253185
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19NO6S2/c1-10(2,9(12)13)19(16,17)8-4-6-11(7-5-8)18(3,14)15/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyGKFVNHWLIKYBBN-UHFFFAOYSA-N
XLogP-0.31
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid (CID 59253185) is 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid?
The InChIKey is GKFVNHWLIKYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-10(2,9(12)13)19(16,17)8-4-6-11(7-5-8)18(3,14)15/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid?
2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid has a molecular weight of 313.40 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-methylsulfonylpiperidin-4-yl)sulfonylpropanoic acid is sourced from PubChem (CID 59253185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).