ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate

C12H19NO5 — CID 162489735

IUPACethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate
SMILESCCCCC1NC(=O)OC(=O)C1CC(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-5-6-9-8(7-10(14)17-4-2)11(15)18-12(16)13-9/h8-9H,3-7H2,1-2H3,(H,13,16)
InChIKeyBJVIKUITCWTDBE-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate

ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate (PubChem CID 162489735) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate
PubChem CID162489735
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate
SMILESCCCCC1NC(=O)OC(=O)C1CC(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-5-6-9-8(7-10(14)17-4-2)11(15)18-12(16)13-9/h8-9H,3-7H2,1-2H3,(H,13,16)
InChIKeyBJVIKUITCWTDBE-UHFFFAOYSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid
CID 163772033
ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 101119790
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
dodecyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 100949293
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
ethyl hexanoate;nickel(2+)
CID 162067155
4-heptyl-1,3-oxazolidine-2,5-dione
CID 102249134
ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate
CID 139186777
ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate
CID 131843994
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
CID 71178492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate?
The IUPAC name of ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate (CID 162489735) is ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate.
What is the SMILES notation for ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate?
The canonical SMILES for ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate is CCCCC1NC(=O)OC(=O)C1CC(=O)OCC.
What is the InChIKey of ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate?
The InChIKey is BJVIKUITCWTDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-5-6-9-8(7-10(14)17-4-2)11(15)18-12(16)13-9/h8-9H,3-7H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate?
ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate has a molecular weight of 257.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate is sourced from PubChem (CID 162489735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).