ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate

C12H22NO3+ — CID 15276784

IUPACethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[N+]1(C)CC(C)C(=O)CC1C
InChIInChI=1S/C12H22NO3/c1-5-16-12(15)8-13(4)7-9(2)11(14)6-10(13)3/h9-10H,5-8H2,1-4H3/q+1
InChIKeyUAWHXLAKEVLYSP-UHFFFAOYSA-N
MW228.31 g/mol
LogP0.99
Rot. Bonds3

About ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate

ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate (PubChem CID 15276784) has the molecular formula C12H22NO3+ and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate
PubChem CID15276784
Molecular FormulaC12H22NO3+
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Nameethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[N+]1(C)CC(C)C(=O)CC1C
InChIInChI=1S/C12H22NO3/c1-5-16-12(15)8-13(4)7-9(2)11(14)6-10(13)3/h9-10H,5-8H2,1-4H3/q+1
InChIKeyUAWHXLAKEVLYSP-UHFFFAOYSA-N
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate (CID 15276784) is ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate is CCOC(=O)C[N+]1(C)CC(C)C(=O)CC1C.
What is the InChIKey of ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate?
The InChIKey is UAWHXLAKEVLYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO3/c1-5-16-12(15)8-13(4)7-9(2)11(14)6-10(13)3/h9-10H,5-8H2,1-4H3/q+1.
What are the key properties of ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate?
ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate has a molecular weight of 228.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,5-trimethyl-4-oxopiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 15276784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).