3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid

C11H19NO3S — CID 62217465

IUPAC3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
SMILESCSCC(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C11H19NO3S/c1-16-8-10(13)12-7-3-2-4-9(12)5-6-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyJJGLKWPKDRAYEC-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.60
Rot. Bonds5

About 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid

3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid (PubChem CID 62217465) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
PubChem CID62217465
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
SMILESCSCC(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C11H19NO3S/c1-16-8-10(13)12-7-3-2-4-9(12)5-6-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyJJGLKWPKDRAYEC-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
CID 62216603
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124689393
3-[(2S)-1-(2-cyclohexyloxyacetyl)piperidin-2-yl]propanoic acid
CID 124699624
3-[1-[3-(cyclopropylamino)propanoyl]piperidin-2-yl]propanoic acid
CID 62216026
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
6-oxo-6-(2-propylpiperidin-1-yl)hexanoic acid
CID 83052295
3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid
CID 124596541
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid (CID 62217465) is 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid is CSCC(=O)N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid?
The InChIKey is JJGLKWPKDRAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-16-8-10(13)12-7-3-2-4-9(12)5-6-11(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid?
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62217465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).