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

C16H23NO3 — CID 21421452

IUPAC(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)[NH+]1[O-]
InChIInChI=1S/C16H23NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13,17H,10-11H2,1-4H3
InChIKeyCSOAKOXNCONARL-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.95
Rot. Bonds2

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

(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate (PubChem CID 21421452) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate
PubChem CID21421452
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)[NH+]1[O-]
InChIInChI=1S/C16H23NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13,17H,10-11H2,1-4H3
InChIKeyCSOAKOXNCONARL-UHFFFAOYSA-N
XLogP1.95
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10770
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Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
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1-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl acetate
CID 569354
1-(Acetyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
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4-Piperidinol, 1-methyl-, benzoate, hydrochloride
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CID 2847363

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate?
The IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate (CID 21421452) is (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)[NH+]1[O-].
What is the InChIKey of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate?
The InChIKey is CSOAKOXNCONARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13,17H,10-11H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate?
(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) benzoate has a molecular weight of 277.36 g/mol, XLogP of 1.95, 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) benzoate is sourced from PubChem (CID 21421452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).