ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate

C12H23NO3 — CID 151449279

IUPACethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-6-16-10(14)9-7-11(2,3)13(15)12(4,5)8-9/h9,13H,6-8H2,1-5H3
InChIKeyPGDVLNIJXUNBST-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.90
Rot. Bonds2

About ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate

ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate (PubChem CID 151449279) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
PubChem CID151449279
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-6-16-10(14)9-7-11(2,3)13(15)12(4,5)8-9/h9,13H,6-8H2,1-5H3
InChIKeyPGDVLNIJXUNBST-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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diethyl 2-methylpyrrolidine-2,4-dicarboxylate
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(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate
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ethyl 3-fluorocyclobutane-1-carboxylate
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ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
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ethyl 7-oxospiro[3.5]nonane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate (CID 151449279) is ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate is CCOC(=O)C1CC(C)(C)[NH+]([O-])C(C)(C)C1.
What is the InChIKey of ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate?
The InChIKey is PGDVLNIJXUNBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-16-10(14)9-7-11(2,3)13(15)12(4,5)8-9/h9,13H,6-8H2,1-5H3.
What are the key properties of ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate?
ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 151449279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).