4-carboxymorpholin-4-ium-4-carboxylate

C6H9NO5 — CID 70289245

IUPAC4-carboxymorpholin-4-ium-4-carboxylate
SMILESO=C([O-])[N+]1(C(=O)O)CCOCC1
InChIInChI=1S/C6H9NO5/c8-5(9)7(6(10)11)1-3-12-4-2-7/h1-4H2,(H-,8,9,10,11)
InChIKeyASVHREWYHYWSIY-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.15
Rot. Bonds

About 4-carboxymorpholin-4-ium-4-carboxylate

4-carboxymorpholin-4-ium-4-carboxylate (PubChem CID 70289245) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 4-carboxymorpholin-4-ium-4-carboxylate.

Molecular Properties

Compound Name4-carboxymorpholin-4-ium-4-carboxylate
PubChem CID70289245
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name4-carboxymorpholin-4-ium-4-carboxylate
SMILESO=C([O-])[N+]1(C(=O)O)CCOCC1
InChIInChI=1S/C6H9NO5/c8-5(9)7(6(10)11)1-3-12-4-2-7/h1-4H2,(H-,8,9,10,11)
InChIKeyASVHREWYHYWSIY-UHFFFAOYSA-N
XLogP-1.15
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylmorpholin-4-ium-4-carboxylate;oxygen(2-)
CID 67484156
1,4-dioxane;oxalic acid
CID 160983598
1-carbonochloridoylpiperazin-1-ium-1-carboxylate
CID 88748408
1-(4-methylmorpholin-4-ium-4-yl)ethanone
CID 90042639
carbonic acid;oxolane
CID 68584797
1-(4-methylmorpholin-4-ium-4-yl)ethanone chloride
CID 90043791
2-(4-ethylmorpholin-4-ium-4-yl)acetic acid
CID 54299620
oxolane;palladium(2+);diacetate
CID 173243487
carbonic acid;oxane
CID 70293219
[4-(2-oxopropyl)morpholin-4-ium-4-yl] sulfite
CID 90042488
1,4-dioxane;2-hydroxyacetic acid
CID 66633083
4-oxido-4-sulfanylmorpholin-4-ium
CID 87098429

Frequently Asked Questions

What is the IUPAC name of 4-carboxymorpholin-4-ium-4-carboxylate?
The IUPAC name of 4-carboxymorpholin-4-ium-4-carboxylate (CID 70289245) is 4-carboxymorpholin-4-ium-4-carboxylate.
What is the SMILES notation for 4-carboxymorpholin-4-ium-4-carboxylate?
The canonical SMILES for 4-carboxymorpholin-4-ium-4-carboxylate is O=C([O-])[N+]1(C(=O)O)CCOCC1.
What is the InChIKey of 4-carboxymorpholin-4-ium-4-carboxylate?
The InChIKey is ASVHREWYHYWSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c8-5(9)7(6(10)11)1-3-12-4-2-7/h1-4H2,(H-,8,9,10,11).
What are the key properties of 4-carboxymorpholin-4-ium-4-carboxylate?
4-carboxymorpholin-4-ium-4-carboxylate has a molecular weight of 175.14 g/mol, XLogP of -1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxymorpholin-4-ium-4-carboxylate is sourced from PubChem (CID 70289245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).