(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid

C8H16NO2+ — CID 5281111

IUPAC(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
SMILESC[N+]1(C)CCCC[C@H]1C(=O)O
InChIInChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1
InChIKeyXULZWQRXYTVUTE-ZETCQYMHSA-O
MW158.22 g/mol
LogP0.70
Rot. Bonds1

About (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid

(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid (PubChem CID 5281111) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
PubChem CID5281111
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
SMILESC[N+]1(C)CCCC[C@H]1C(=O)O
InChIInChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1
InChIKeyXULZWQRXYTVUTE-ZETCQYMHSA-O
XLogP0.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
CID 144656148
1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
CID 58722953
1,1-dimethyl-N-prop-2-ynylidenepiperidin-1-ium-2-carboxamide
CID 123851329
(1R)-1-benzoyl-1-methylpyrrolidin-1-ium-2-carboxylic acid
CID 90115249
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
CID 160596509
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
CID 546923
3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
CID 101156252
1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid
CID 22303324
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
CID 19958331
(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
CID 67848323
1,1-dimethylpiperidin-1-ium-4-carboxylic acid;hydroiodide
CID 175590401

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid (CID 5281111) is (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid is C[N+]1(C)CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid?
The InChIKey is XULZWQRXYTVUTE-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1.
What are the key properties of (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid?
(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid has a molecular weight of 158.22 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 5281111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).