ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide

C10H20BrNO3 — CID 118578049

IUPACethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide
SMILESCCOC(=O)C[N+]1(CC)CCOCC1.[Br-]
InChIInChI=1S/C10H20NO3.BrH/c1-3-11(5-7-13-8-6-11)9-10(12)14-4-2;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyISTNHLMOLRZSBX-UHFFFAOYSA-M
MW282.18 g/mol
LogP-2.58
Rot. Bonds4

About ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide

ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide (PubChem CID 118578049) has the molecular formula C10H20BrNO3 and a molecular weight of 282.18 g/mol. Its IUPAC name is ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide
PubChem CID118578049
Molecular FormulaC10H20BrNO3
Molecular Weight282.18 g/mol
Exact Mass281.06
IUPAC Nameethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide
SMILESCCOC(=O)C[N+]1(CC)CCOCC1.[Br-]
InChIInChI=1S/C10H20NO3.BrH/c1-3-11(5-7-13-8-6-11)9-10(12)14-4-2;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyISTNHLMOLRZSBX-UHFFFAOYSA-M
XLogP-2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-ethylmorpholin-4-ium-4-yl)acetate bromide?
The IUPAC name of ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide (CID 118578049) is ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide?
The canonical SMILES for ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide is CCOC(=O)C[N+]1(CC)CCOCC1.[Br-].
What is the InChIKey of ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide?
The InChIKey is ISTNHLMOLRZSBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO3.BrH/c1-3-11(5-7-13-8-6-11)9-10(12)14-4-2;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide?
ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide has a molecular weight of 282.18 g/mol, XLogP of -2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide is sourced from PubChem (CID 118578049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).