1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate

C11H20N2O4 — CID 20847506

IUPAC1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=C(O)C1CC=CCN1
InChIInChI=1S/C6H9NO2.C5H11NO2/c8-6(9)5-3-1-2-4-7-5;1-6(2,3)4-5(7)8/h1-2,5,7H,3-4H2,(H,8,9);4H2,1-3H3
InChIKeyCPEWRPISSHYAIV-UHFFFAOYSA-N
MW244.29 g/mol
LogP-1.57
Rot. Bonds3

About 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate

1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate (PubChem CID 20847506) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate
PubChem CID20847506
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=C(O)C1CC=CCN1
InChIInChI=1S/C6H9NO2.C5H11NO2/c8-6(9)5-3-1-2-4-7-5;1-6(2,3)4-5(7)8/h1-2,5,7H,3-4H2,(H,8,9);4H2,1-3H3
InChIKeyCPEWRPISSHYAIV-UHFFFAOYSA-N
XLogP-1.57
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate (CID 20847506) is 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].O=C(O)C1CC=CCN1.
What is the InChIKey of 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is CPEWRPISSHYAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C5H11NO2/c8-6(9)5-3-1-2-4-7-5;1-6(2,3)4-5(7)8/h1-2,5,7H,3-4H2,(H,8,9);4H2,1-3H3.
What are the key properties of 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate?
1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 244.29 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridine-2-carboxylic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 20847506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).