1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one

C10H15NO2 — CID 131000804

IUPAC1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1C(C)COCC1C
InChIInChI=1S/C10H15NO2/c1-4-5-10(12)11-8(2)6-13-7-9(11)3/h8-9H,6-7H2,1-3H3
InChIKeyLAWHLAYEJVOTNR-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.65
Rot. Bonds

About 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one

1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one (PubChem CID 131000804) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one
PubChem CID131000804
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1C(C)COCC1C
InChIInChI=1S/C10H15NO2/c1-4-5-10(12)11-8(2)6-13-7-9(11)3/h8-9H,6-7H2,1-3H3
InChIKeyLAWHLAYEJVOTNR-UHFFFAOYSA-N
XLogP0.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one
CID 118219644
ethyl (3R,5R)-3,5-dimethylmorpholine-4-carboxylate
CID 13414046
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one
CID 107990412
(3,5-dimethylmorpholin-4-yl)-(oxolan-2-yl)methanone
CID 71683933
2-(4-aminophenyl)-1-[(3S,5S)-3,5-dimethylmorpholin-4-yl]ethanone
CID 124694893
1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
CID 131067309
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
1-adamantyl-(3,5-dimethylmorpholin-4-yl)methanone
CID 110292363
1-(4-methyl-1,3-oxazolidin-3-yl)ethanone
CID 45087395
4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]benzoic acid
CID 118918329
N-[3-(3,5-dimethylmorpholin-4-yl)-3-oxopropyl]acetamide
CID 110631189
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one?
The IUPAC name of 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one (CID 131000804) is 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one?
The canonical SMILES for 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one is CC#CC(=O)N1C(C)COCC1C.
What is the InChIKey of 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one?
The InChIKey is LAWHLAYEJVOTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-5-10(12)11-8(2)6-13-7-9(11)3/h8-9H,6-7H2,1-3H3.
What are the key properties of 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one?
1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one is sourced from PubChem (CID 131000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).