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

C20H20BrNO5 — CID 2925806

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO5/c21-14-5-3-11(4-6-14)15(23)10-27-16(24)7-8-22-19(25)17-12-1-2-13(9-12)18(17)20(22)26/h3-6,12-13,17-18H,1-2,7-10H2
InChIKeyNUTXLJRMNAMPLA-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.60
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (PubChem CID 2925806) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
PubChem CID2925806
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO5/c21-14-5-3-11(4-6-14)15(23)10-27-16(24)7-8-22-19(25)17-12-1-2-13(9-12)18(17)20(22)26/h3-6,12-13,17-18H,1-2,7-10H2
InChIKeyNUTXLJRMNAMPLA-UHFFFAOYSA-N
XLogP2.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.60
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 [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (CID 2925806) is [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The InChIKey is NUTXLJRMNAMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c21-14-5-3-11(4-6-14)15(23)10-27-16(24)7-8-22-19(25)17-12-1-2-13(9-12)18(17)20(22)26/h3-6,12-13,17-18H,1-2,7-10H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate has a molecular weight of 434.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is sourced from PubChem (CID 2925806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).