2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid

C11H19NO3 — CID 127018790

IUPAC2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CC(C)OC(C)(C)C1
InChIInChI=1S/C11H19NO3/c1-5-9(10(13)14)12-6-8(2)15-11(3,4)7-12/h5,8-9H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyKIJRCKNADMWEBG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.12
Rot. Bonds3

About 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid

2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid (PubChem CID 127018790) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid
PubChem CID127018790
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CC(C)OC(C)(C)C1
InChIInChI=1S/C11H19NO3/c1-5-9(10(13)14)12-6-8(2)15-11(3,4)7-12/h5,8-9H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyKIJRCKNADMWEBG-UHFFFAOYSA-N
XLogP1.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid?
The IUPAC name of 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid (CID 127018790) is 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid.
What is the SMILES notation for 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid?
The canonical SMILES for 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid is C=CC(C(=O)O)N1CC(C)OC(C)(C)C1.
What is the InChIKey of 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid?
The InChIKey is KIJRCKNADMWEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-9(10(13)14)12-6-8(2)15-11(3,4)7-12/h5,8-9H,1,6-7H2,2-4H3,(H,13,14).
What are the key properties of 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid?
2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid is sourced from PubChem (CID 127018790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).