2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid

C12H23NO5S — CID 79594109

IUPAC2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
SMILESCC(C)OCCS(=O)(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C12H23NO5S/c1-10(2)18-6-7-19(16,17)13-5-3-4-11(9-13)8-12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyAHOYHHFZOKXWTN-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.93
Rot. Bonds7

About 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid

2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid (PubChem CID 79594109) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
PubChem CID79594109
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
SMILESCC(C)OCCS(=O)(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C12H23NO5S/c1-10(2)18-6-7-19(16,17)13-5-3-4-11(9-13)8-12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyAHOYHHFZOKXWTN-UHFFFAOYSA-N
XLogP0.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813767
2-[1-(2-propan-2-yloxyethyl)piperidin-3-yl]acetic acid
CID 62689073
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 79594313
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727
3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid
CID 81046421
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]acetic acid
CID 64616615
2-[1-[(4-ethylphenyl)methylsulfonyl]piperidin-3-yl]acetic acid
CID 136533146
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
CID 63241611
N-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methyl]ethanamine
CID 55258778
1-[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553283

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid (CID 79594109) is 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid is CC(C)OCCS(=O)(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid?
The InChIKey is AHOYHHFZOKXWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-10(2)18-6-7-19(16,17)13-5-3-4-11(9-13)8-12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid?
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid has a molecular weight of 293.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 79594109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).