2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate

C9H17NO2 — CID 6994007

IUPAC2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate
SMILESC[C@@H]1CCC[C@H](C)[NH+]1CC(=O)[O-]
InChIInChI=1S/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
InChIKeyYLBXXWPPZXGSJT-OCAPTIKFSA-N
MW171.24 g/mol
LogP-1.42
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate

2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate (PubChem CID 6994007) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate
PubChem CID6994007
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate
SMILESC[C@@H]1CCC[C@H](C)[NH+]1CC(=O)[O-]
InChIInChI=1S/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
InChIKeyYLBXXWPPZXGSJT-OCAPTIKFSA-N
XLogP-1.42
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate (CID 6994007) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate is C[C@@H]1CCC[C@H](C)[NH+]1CC(=O)[O-].
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate?
The InChIKey is YLBXXWPPZXGSJT-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate?
2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate has a molecular weight of 171.24 g/mol, XLogP of -1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 6994007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).