1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one

C11H19NO2 — CID 78976791

IUPAC1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC(C)OC(C)(C)C1
InChIInChI=1S/C11H19NO2/c1-5-6-10(13)12-7-9(2)14-11(3,4)8-12/h5-6,9H,7-8H2,1-4H3
InChIKeyRTHLKRBWEHXTRR-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds1

About 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one

1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one (PubChem CID 78976791) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one
PubChem CID78976791
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC(C)OC(C)(C)C1
InChIInChI=1S/C11H19NO2/c1-5-6-10(13)12-7-9(2)14-11(3,4)8-12/h5-6,9H,7-8H2,1-4H3
InChIKeyRTHLKRBWEHXTRR-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 131155747
3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one
CID 131064900
N,N-diethyl-2,2,6-trimethylmorpholine-4-carboxamide
CID 115618659
(1-aminocyclopropyl)-(2,2,6-trimethylmorpholin-4-yl)methanone;hydrochloride
CID 119748927
1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
CID 79036612
(5-methylpiperazin-2-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 55176687
1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 62097167
3-(2,2,6-trimethylmorpholine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550624
[(3S)-morpholin-3-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124513213
2-amino-3,3,3-trifluoro-2-methyl-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one
CID 79810878
[(1R,2R)-2-aminocyclopentyl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124778662
[(1S,2S)-2-aminocyclopentyl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124510962

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one?
The IUPAC name of 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one (CID 78976791) is 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one?
The canonical SMILES for 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one is CC=CC(=O)N1CC(C)OC(C)(C)C1.
What is the InChIKey of 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one?
The InChIKey is RTHLKRBWEHXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-10(13)12-7-9(2)14-11(3,4)8-12/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one?
1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 78976791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).