[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C20H19NO6 — CID 23306482

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C20H19NO6/c1-26-14-6-4-11(5-7-14)15(22)10-27-16(23)9-21-19(24)17-12-2-3-13(8-12)18(17)20(21)25/h2-7,12-13,17-18H,8-10H2,1H3/t12-,13-,17+,18+/m1/s1
InChIKeyQBJVVPUOAUUXKD-OSLDLMBLSA-N
MW369.37 g/mol
LogP1.23
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 23306482) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID23306482
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C20H19NO6/c1-26-14-6-4-11(5-7-14)15(22)10-27-16(23)9-21-19(24)17-12-2-3-13(8-12)18(17)20(21)25/h2-7,12-13,17-18H,8-10H2,1H3/t12-,13-,17+,18+/m1/s1
InChIKeyQBJVVPUOAUUXKD-OSLDLMBLSA-N
XLogP1.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 660888
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2906598
[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
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 1216526
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3121315
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6551405
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646018
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
(3,3-dimethyl-2-oxobutyl) 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98295341
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98120900
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124762932
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124714302

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 23306482) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is COc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is QBJVVPUOAUUXKD-OSLDLMBLSA-N. The full InChI is InChI=1S/C20H19NO6/c1-26-14-6-4-11(5-7-14)15(22)10-27-16(23)9-21-19(24)17-12-2-3-13(8-12)18(17)20(21)25/h2-7,12-13,17-18H,8-10H2,1H3/t12-,13-,17+,18+/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 369.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 23306482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).