2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid

C12H23NO4S — CID 79608808

IUPAC2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CS(=O)(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H23NO4S/c1-12(2,3)9-18(16,17)13-6-4-10(5-7-13)8-11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyJTRXKRZMFADJPL-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.55
Rot. Bonds4

About 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid

2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid (PubChem CID 79608808) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
PubChem CID79608808
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)CS(=O)(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H23NO4S/c1-12(2,3)9-18(16,17)13-6-4-10(5-7-13)8-11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyJTRXKRZMFADJPL-UHFFFAOYSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
CID 79608157
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
2-(1-cyclopropylsulfonylpiperidin-4-yl)acetic acid
CID 79608513
1-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]ethanol
CID 106837151
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 139786968
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
2-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]acetic acid
CID 119178332
3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid
CID 63855675
2-[1-[methyl(propan-2-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79609047

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid (CID 79608808) is 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid is CC(C)(C)CS(=O)(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid?
The InChIKey is JTRXKRZMFADJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-12(2,3)9-18(16,17)13-6-4-10(5-7-13)8-11(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid?
2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid has a molecular weight of 277.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).