2-(4-ethylmorpholin-4-ium-4-yl)acetic acid

C8H16NO3+ — CID 54299620

IUPAC2-(4-ethylmorpholin-4-ium-4-yl)acetic acid
SMILESCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C8H15NO3/c1-2-9(7-8(10)11)3-5-12-6-4-9/h2-7H2,1H3/p+1
InChIKeyLDGYTUJRDLFVHE-UHFFFAOYSA-O
MW174.22 g/mol
LogP-0.06
Rot. Bonds3

About 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid

2-(4-ethylmorpholin-4-ium-4-yl)acetic acid (PubChem CID 54299620) has the molecular formula C8H16NO3+ and a molecular weight of 174.22 g/mol. Its IUPAC name is 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethylmorpholin-4-ium-4-yl)acetic acid
PubChem CID54299620
Molecular FormulaC8H16NO3+
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name2-(4-ethylmorpholin-4-ium-4-yl)acetic acid
SMILESCC[N+]1(CC(=O)O)CCOCC1
InChIInChI=1S/C8H15NO3/c1-2-9(7-8(10)11)3-5-12-6-4-9/h2-7H2,1H3/p+1
InChIKeyLDGYTUJRDLFVHE-UHFFFAOYSA-O
XLogP-0.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
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 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid?
The IUPAC name of 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid (CID 54299620) is 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid.
What is the SMILES notation for 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid?
The canonical SMILES for 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid is CC[N+]1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid?
The InChIKey is LDGYTUJRDLFVHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO3/c1-2-9(7-8(10)11)3-5-12-6-4-9/h2-7H2,1H3/p+1.
What are the key properties of 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid?
2-(4-ethylmorpholin-4-ium-4-yl)acetic acid has a molecular weight of 174.22 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylmorpholin-4-ium-4-yl)acetic acid is sourced from PubChem (CID 54299620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).