2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid

C13H23NO3S — CID 54899900

IUPAC2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid
SMILESCC(C)(C)SCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-13(2,3)18-9-11(15)14-7-5-4-6-10(14)8-12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyVKKISBRMAXDVCO-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.37
Rot. Bonds4

About 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid

2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid (PubChem CID 54899900) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid
PubChem CID54899900
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid
SMILESCC(C)(C)SCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-13(2,3)18-9-11(15)14-7-5-4-6-10(14)8-12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyVKKISBRMAXDVCO-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid (CID 54899900) is 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid is CC(C)(C)SCC(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
The InChIKey is VKKISBRMAXDVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-13(2,3)18-9-11(15)14-7-5-4-6-10(14)8-12(16)17/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid has a molecular weight of 273.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-tert-butylsulfanylacetyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 54899900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).