1,1-dimethylpiperidin-1-ium-4-carboxylate

C8H15NO2 — CID 165347542

IUPAC1,1-dimethylpiperidin-1-ium-4-carboxylate
SMILESC[N+]1(C)CCC(C(=O)[O-])CC1
InChIInChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3
InChIKeyZUZDUOOCVXTRAU-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.78
Rot. Bonds1

About 1,1-dimethylpiperidin-1-ium-4-carboxylate

1,1-dimethylpiperidin-1-ium-4-carboxylate (PubChem CID 165347542) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-4-carboxylate
PubChem CID165347542
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1,1-dimethylpiperidin-1-ium-4-carboxylate
SMILESC[N+]1(C)CCC(C(=O)[O-])CC1
InChIInChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3
InChIKeyZUZDUOOCVXTRAU-UHFFFAOYSA-N
XLogP-0.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium-4-carboxylate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-4-carboxylate (CID 165347542) is 1,1-dimethylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-4-carboxylate is C[N+]1(C)CCC(C(=O)[O-])CC1.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-4-carboxylate?
The InChIKey is ZUZDUOOCVXTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3.
What are the key properties of 1,1-dimethylpiperidin-1-ium-4-carboxylate?
1,1-dimethylpiperidin-1-ium-4-carboxylate has a molecular weight of 157.21 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 165347542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).