(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate

C13H15NO5 — CID 58186168

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H15NO5/c1-2-9(15)14-5-10(16)18-11-6-3-7-8(4-6)13(17)19-12(7)11/h2,6-8,11-12H,1,3-5H2,(H,14,15)
InChIKeyPXYWHUSYTMMXCU-UHFFFAOYSA-N
MW265.26 g/mol
LogP-0.22
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate (PubChem CID 58186168) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
PubChem CID58186168
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H15NO5/c1-2-9(15)14-5-10(16)18-11-6-3-7-8(4-6)13(17)19-12(7)11/h2,6-8,11-12H,1,3-5H2,(H,14,15)
InChIKeyPXYWHUSYTMMXCU-UHFFFAOYSA-N
XLogP-0.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate
CID 168743912
(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186182
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate
CID 163550920
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-piperidin-1-ylpropanoate
CID 170264732
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 159781749
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate (CID 58186168) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
The InChIKey is PXYWHUSYTMMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-9(15)14-5-10(16)18-11-6-3-7-8(4-6)13(17)19-12(7)11/h2,6-8,11-12H,1,3-5H2,(H,14,15).
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate has a molecular weight of 265.26 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 58186168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).