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

C20H21NO5 — CID 3118018

IUPACphenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C20H21NO5/c1-11(20(25)26-10-15(22)12-5-3-2-4-6-12)21-18(23)16-13-7-8-14(9-13)17(16)19(21)24/h2-6,11,13-14,16-17H,7-10H2,1H3
InChIKeyXYZJRDWLOIGRFN-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.83
Rot. Bonds5

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

phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (PubChem CID 3118018) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.

Molecular Properties

Compound Namephenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
PubChem CID3118018
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namephenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C20H21NO5/c1-11(20(25)26-10-15(22)12-5-3-2-4-6-12)21-18(23)16-13-7-8-14(9-13)17(16)19(21)24/h2-6,11,13-14,16-17H,7-10H2,1H3
InChIKeyXYZJRDWLOIGRFN-UHFFFAOYSA-N
XLogP1.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.83
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)propanoate?
The IUPAC name of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (CID 3118018) is phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.
What is the SMILES notation for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The canonical SMILES for phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is CC(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The InChIKey is XYZJRDWLOIGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11(20(25)26-10-15(22)12-5-3-2-4-6-12)21-18(23)16-13-7-8-14(9-13)17(16)19(21)24/h2-6,11,13-14,16-17H,7-10H2,1H3.
What are the key properties of phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
phenacyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate has a molecular weight of 355.39 g/mol, XLogP of 1.83, 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)propanoate is sourced from PubChem (CID 3118018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).