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

C20H20N2O5 — CID 126409244

IUPAC[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OC(C)=O
InChIInChI=1S/C20H20N2O5/c1-3-26-16-8-12(4-7-15(16)27-11(2)23)10-21-22-19(24)17-13-5-6-14(9-13)18(17)20(22)25/h4-8,10,13-14,17-18H,3,9H2,1-2H3/t13-,14-,17-,18+/m0/s1
InChIKeyLZOBTBWUDMEWMR-DFEHZGFQSA-N
MW368.39 g/mol
LogP2.15
Rot. Bonds5

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

[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate (PubChem CID 126409244) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate
PubChem CID126409244
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OC(C)=O
InChIInChI=1S/C20H20N2O5/c1-3-26-16-8-12(4-7-15(16)27-11(2)23)10-21-22-19(24)17-13-5-6-14(9-13)18(17)20(22)25/h4-8,10,13-14,17-18H,3,9H2,1-2H3/t13-,14-,17-,18+/m0/s1
InChIKeyLZOBTBWUDMEWMR-DFEHZGFQSA-N
XLogP2.15
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenyl] acetate
CID 126407333
4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5216947
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409267
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126407749
2-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126408773
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 3257111
ethyl 2-[2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126405586
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
(1R,2R,6S,7R)-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22524870

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate?
The IUPAC name of [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate (CID 126409244) is [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate?
The canonical SMILES for [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OC(C)=O.
What is the InChIKey of [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate?
The InChIKey is LZOBTBWUDMEWMR-DFEHZGFQSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-26-16-8-12(4-7-15(16)27-11(2)23)10-21-22-19(24)17-13-5-6-14(9-13)18(17)20(22)25/h4-8,10,13-14,17-18H,3,9H2,1-2H3/t13-,14-,17-,18+/m0/s1.
What are the key properties of [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate?
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate has a molecular weight of 368.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 126409244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).