2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate

C13H17NO5 — CID 122673079

IUPAC2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate
SMILESC=CC(=O)OOCCC1CCCCC12C(=O)NC2=O
InChIInChI=1S/C13H17NO5/c1-2-10(15)19-18-8-6-9-5-3-4-7-13(9)11(16)14-12(13)17/h2,9H,1,3-8H2,(H,14,16,17)
InChIKeyYLRBVUANCWXXRA-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.87
Rot. Bonds5

About 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate

2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate (PubChem CID 122673079) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate
PubChem CID122673079
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate
SMILESC=CC(=O)OOCCC1CCCCC12C(=O)NC2=O
InChIInChI=1S/C13H17NO5/c1-2-10(15)19-18-8-6-9-5-3-4-7-13(9)11(16)14-12(13)17/h2,9H,1,3-8H2,(H,14,16,17)
InChIKeyYLRBVUANCWXXRA-UHFFFAOYSA-N
XLogP0.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate (CID 122673079) is 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate is C=CC(=O)OOCCC1CCCCC12C(=O)NC2=O.
What is the InChIKey of 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate?
The InChIKey is YLRBVUANCWXXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-10(15)19-18-8-6-9-5-3-4-7-13(9)11(16)14-12(13)17/h2,9H,1,3-8H2,(H,14,16,17).
What are the key properties of 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate?
2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate has a molecular weight of 267.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-azaspiro[3.5]nonan-5-yl)ethyl prop-2-eneperoxoate is sourced from PubChem (CID 122673079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).