tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate

C14H21NO4 — CID 56956303

IUPACtert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate
SMILESC=CCC1(CC(=O)OC(C)(C)C)CC(=O)CC(=O)N1
InChIInChI=1S/C14H21NO4/c1-5-6-14(8-10(16)7-11(17)15-14)9-12(18)19-13(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,17)
InChIKeyTXOBZUQOKJPBPJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate

tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate (PubChem CID 56956303) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate
PubChem CID56956303
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate
SMILESC=CCC1(CC(=O)OC(C)(C)C)CC(=O)CC(=O)N1
InChIInChI=1S/C14H21NO4/c1-5-6-14(8-10(16)7-11(17)15-14)9-12(18)19-13(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,17)
InChIKeyTXOBZUQOKJPBPJ-UHFFFAOYSA-N
XLogP1.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate?
The IUPAC name of tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate (CID 56956303) is tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate is C=CCC1(CC(=O)OC(C)(C)C)CC(=O)CC(=O)N1.
What is the InChIKey of tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate?
The InChIKey is TXOBZUQOKJPBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-14(8-10(16)7-11(17)15-14)9-12(18)19-13(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate?
tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate has a molecular weight of 267.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,6-dioxo-2-prop-2-enylpiperidin-2-yl)acetate is sourced from PubChem (CID 56956303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).