ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate

C11H22NO2+ — CID 3048284

IUPACethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[N+]1(CC)CCCCC1
InChIInChI=1S/C11H22NO2/c1-3-12(8-6-5-7-9-12)10-11(13)14-4-2/h3-10H2,1-2H3/q+1
InChIKeyRRHQXHOLBABPRV-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.57
Rot. Bonds4

About ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate

ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate (PubChem CID 3048284) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
PubChem CID3048284
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Nameethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[N+]1(CC)CCCCC1
InChIInChI=1S/C11H22NO2/c1-3-12(8-6-5-7-9-12)10-11(13)14-4-2/h3-10H2,1-2H3/q+1
InChIKeyRRHQXHOLBABPRV-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.57
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 ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate (CID 3048284) is ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate is CCOC(=O)C[N+]1(CC)CCCCC1.
What is the InChIKey of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate?
The InChIKey is RRHQXHOLBABPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO2/c1-3-12(8-6-5-7-9-12)10-11(13)14-4-2/h3-10H2,1-2H3/q+1.
What are the key properties of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate?
ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate has a molecular weight of 200.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 3048284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).