phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate

C22H23NO5 — CID 3115534

IUPACphenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H23NO5/c1-12(2)19(22(27)28-11-16(24)13-6-4-3-5-7-13)23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h3-9,12,14-15,17-19H,10-11H2,1-2H3
InChIKeySUAQGZZDRBYGMI-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.24
Rot. Bonds6

About phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate

phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (PubChem CID 3115534) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate.

Molecular Properties

Compound Namephenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
PubChem CID3115534
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namephenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H23NO5/c1-12(2)19(22(27)28-11-16(24)13-6-4-3-5-7-13)23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h3-9,12,14-15,17-19H,10-11H2,1-2H3
InChIKeySUAQGZZDRBYGMI-UHFFFAOYSA-N
XLogP2.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]dec-8-en-4-yl)-3-methylbutanoate?
The IUPAC name of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (CID 3115534) is phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate.
What is the SMILES notation for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The canonical SMILES for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate is CC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The InChIKey is SUAQGZZDRBYGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-12(2)19(22(27)28-11-16(24)13-6-4-3-5-7-13)23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h3-9,12,14-15,17-19H,10-11H2,1-2H3.
What are the key properties of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate has a molecular weight of 381.43 g/mol, XLogP of 2.24, 6 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]dec-8-en-4-yl)-3-methylbutanoate is sourced from PubChem (CID 3115534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).