1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one

C11H19NO2 — CID 52520989

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C11H19NO2/c1-8(2)5-11(13)12-6-9(3)14-10(4)7-12/h5,9-10H,6-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyPTKJRZHCAOKZSX-NXEZZACHSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds1

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one (PubChem CID 52520989) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
PubChem CID52520989
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C11H19NO2/c1-8(2)5-11(13)12-6-9(3)14-10(4)7-12/h5,9-10H,6-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyPTKJRZHCAOKZSX-NXEZZACHSA-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

1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 131124072
1-(2,6-dimethylmorpholin-4-yl)propane-1,2-dione
CID 131176238
1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
CID 146290513
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
2,6-dimethylmorpholine-4-carbonyl chloride
CID 19080228
(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
CID 72837574
2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
CID 164644909
1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
CID 130157704
2,6-dimethyl-4-[(2E)-penta-2,4-dien-2-yl]morpholine;ethane
CID 143325399
trans-(1S,2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopropane-1-carboxylic acid
CID 124574972

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one (CID 52520989) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one?
The InChIKey is PTKJRZHCAOKZSX-NXEZZACHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)5-11(13)12-6-9(3)14-10(4)7-12/h5,9-10H,6-7H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-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-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 52520989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).