5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one

C17H28N2O4 — CID 3857124

IUPAC5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one
SMILESC=CCOCCC(=O)N1CCC(N2CC(C)(C)COC2=O)CC1
InChIInChI=1S/C17H28N2O4/c1-4-10-22-11-7-15(20)18-8-5-14(6-9-18)19-12-17(2,3)13-23-16(19)21/h4,14H,1,5-13H2,2-3H3
InChIKeyAZUGYPCWWSTZAO-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.05
Rot. Bonds6

About 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one

5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one (PubChem CID 3857124) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one
PubChem CID3857124
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one
SMILESC=CCOCCC(=O)N1CCC(N2CC(C)(C)COC2=O)CC1
InChIInChI=1S/C17H28N2O4/c1-4-10-22-11-7-15(20)18-8-5-14(6-9-18)19-12-17(2,3)13-23-16(19)21/h4,14H,1,5-13H2,2-3H3
InChIKeyAZUGYPCWWSTZAO-UHFFFAOYSA-N
XLogP2.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 3785042
3-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3364678
3-[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3788247
1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
CID 111561657
4-prop-2-enoxy-1-pyrrolidin-1-ylbutan-1-one
CID 101499982
1-[(3R)-3-aminopyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
CID 119411303
3-(1-propanoylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 110710638
3-(2-methoxyethyl)-1-(1-pent-4-enoylpiperidin-4-yl)imidazolidine-2,4-dione
CID 131702775
3-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710696
6-methyl-2-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-N-(2-propoxyethyl)pyridine-3-carboxamide
CID 3852421
4-methyl-3-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23826610
1-(3-ethoxypropanoyl)piperidine-4-carboxylic acid
CID 53211434

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The IUPAC name of 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one (CID 3857124) is 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one is C=CCOCCC(=O)N1CCC(N2CC(C)(C)COC2=O)CC1.
What is the InChIKey of 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The InChIKey is AZUGYPCWWSTZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-4-10-22-11-7-15(20)18-8-5-14(6-9-18)19-12-17(2,3)13-23-16(19)21/h4,14H,1,5-13H2,2-3H3.
What are the key properties of 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one?
5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one has a molecular weight of 324.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 3857124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).