[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate

C24H21NO8 — CID 19645646

IUPAC[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C24H21NO8/c26-17(13-5-7-16(8-6-13)33-24(30)18-2-1-9-31-18)12-32-19(27)11-25-22(28)20-14-3-4-15(10-14)21(20)23(25)29/h1-2,5-9,14-15,20-21H,3-4,10-12H2
InChIKeyZPNZDJOJSCSWRZ-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.26
Rot. Bonds7

About [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 19645646) has the molecular formula C24H21NO8 and a molecular weight of 451.43 g/mol. Its IUPAC name is [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
PubChem CID19645646
Molecular FormulaC24H21NO8
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C24H21NO8/c26-17(13-5-7-16(8-6-13)33-24(30)18-2-1-9-31-18)12-32-19(27)11-25-22(28)20-14-3-4-15(10-14)21(20)23(25)29/h1-2,5-9,14-15,20-21H,3-4,10-12H2
InChIKeyZPNZDJOJSCSWRZ-UHFFFAOYSA-N
XLogP2.26
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6566944
[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
CID 124719433
[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 2186179
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 6593763
[4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate
CID 98261009
[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
CID 3989332
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 124714566
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646012
[4-[2-[3-[(1R,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 98107004
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877942
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 660888

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate (CID 19645646) is [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate is O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
The InChIKey is ZPNZDJOJSCSWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO8/c26-17(13-5-7-16(8-6-13)33-24(30)18-2-1-9-31-18)12-32-19(27)11-25-22(28)20-14-3-4-15(10-14)21(20)23(25)29/h1-2,5-9,14-15,20-21H,3-4,10-12H2.
What are the key properties of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 19645646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).