2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate

C11H19NO2 — CID 6925690

IUPAC2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate
SMILESCC1(C)C=C(CC(=O)[O-])CC(C)(C)[NH2+]1
InChIInChI=1S/C11H19NO2/c1-10(2)6-8(5-9(13)14)7-11(3,4)12-10/h6,12H,5,7H2,1-4H3,(H,13,14)
InChIKeySZISVVSXLCUDMM-UHFFFAOYSA-N
MW197.28 g/mol
LogP-0.42
Rot. Bonds2

About 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate

2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate (PubChem CID 6925690) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate
PubChem CID6925690
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate
SMILESCC1(C)C=C(CC(=O)[O-])CC(C)(C)[NH2+]1
InChIInChI=1S/C11H19NO2/c1-10(2)6-8(5-9(13)14)7-11(3,4)12-10/h6,12H,5,7H2,1-4H3,(H,13,14)
InChIKeySZISVVSXLCUDMM-UHFFFAOYSA-N
XLogP-0.42
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-acetic acid
CID 712424
1-Oxyl-2,2,6,6-tetramethylpyridin-4-ylacetic acid
CID 129820449
CID 139244332
CID 139244332
Cyano(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)acetic acid
CID 54792426
2-(2,2,6,6-Tetramethyl-1,3-dihydropyridin-4-yl)acetic acid;hydrochloride
CID 90485459
(2S)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 95874234
(2R)-2-cyano-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 95874235
2-Amino-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 114438010

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate?
The IUPAC name of 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate (CID 6925690) is 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate.
What is the SMILES notation for 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate?
The canonical SMILES for 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate is CC1(C)C=C(CC(=O)[O-])CC(C)(C)[NH2+]1.
What is the InChIKey of 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate?
The InChIKey is SZISVVSXLCUDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2)6-8(5-9(13)14)7-11(3,4)12-10/h6,12H,5,7H2,1-4H3,(H,13,14).
What are the key properties of 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate?
2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate has a molecular weight of 197.28 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-1-ium-4-yl)acetate is sourced from PubChem (CID 6925690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).