phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

C19H19NO5 — CID 4670862

IUPACphenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c21-14(11-4-2-1-3-5-11)10-25-15(22)9-20-18(23)16-12-6-7-13(8-12)17(16)19(20)24/h1-5,12-13,16-17H,6-10H2
InChIKeyYAUJOEZIYZSDQI-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.44
Rot. Bonds5

About phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (PubChem CID 4670862) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.

Molecular Properties

Compound Namephenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
PubChem CID4670862
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namephenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c21-14(11-4-2-1-3-5-11)10-25-15(22)9-20-18(23)16-12-6-7-13(8-12)17(16)19(20)24/h1-5,12-13,16-17H,6-10H2
InChIKeyYAUJOEZIYZSDQI-UHFFFAOYSA-N
XLogP1.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The IUPAC name of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (CID 4670862) is phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.
What is the SMILES notation for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The canonical SMILES for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The InChIKey is YAUJOEZIYZSDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-14(11-4-2-1-3-5-11)10-25-15(22)9-20-18(23)16-12-6-7-13(8-12)17(16)19(20)24/h1-5,12-13,16-17H,6-10H2.
What are the key properties of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate has a molecular weight of 341.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is sourced from PubChem (CID 4670862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).