(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate

C12H23NO3 — CID 87995473

IUPAC(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-6-10(14)16-9-7-11(2,3)13(15)12(4,5)8-9/h9,13H,6-8H2,1-5H3
InChIKeyMSSQNVXVURGXFA-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.04
Rot. Bonds2

About (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate

(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate (PubChem CID 87995473) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate
PubChem CID87995473
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-6-10(14)16-9-7-11(2,3)13(15)12(4,5)8-9/h9,13H,6-8H2,1-5H3
InChIKeyMSSQNVXVURGXFA-UHFFFAOYSA-N
XLogP1.04
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate?
The IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate (CID 87995473) is (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate is CCC(=O)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1.
What is the InChIKey of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate?
The InChIKey is MSSQNVXVURGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-10(14)16-9-7-11(2,3)13(15)12(4,5)8-9/h9,13H,6-8H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate?
(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate is sourced from PubChem (CID 87995473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).