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

C19H19NO5 — CID 98088668

IUPAC(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESCOc1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C19H19NO5/c1-24-13-4-6-14(7-5-13)25-15(21)8-9-20-18(22)16-11-2-3-12(10-11)17(16)19(20)23/h2-7,11-12,16-17H,8-10H2,1H3/t11-,12-,16-,17-/m0/s1
InChIKeyQJQUZGMFGHOPSH-SYWGBEHUSA-N
MW341.36 g/mol
LogP1.80
Rot. Bonds5

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

(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (PubChem CID 98088668) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
PubChem CID98088668
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESCOc1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C19H19NO5/c1-24-13-4-6-14(7-5-13)25-15(21)8-9-20-18(22)16-11-2-3-12(10-11)17(16)19(20)23/h2-7,11-12,16-17H,8-10H2,1H3/t11-,12-,16-,17-/m0/s1
InChIKeyQJQUZGMFGHOPSH-SYWGBEHUSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
CID 2939617
(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 23306425
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98158597
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
[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
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 660888
(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6593859
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The IUPAC name of (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (CID 98088668) is (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.
What is the SMILES notation for (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The canonical SMILES for (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is COc1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The InChIKey is QJQUZGMFGHOPSH-SYWGBEHUSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-13-4-6-14(7-5-13)25-15(21)8-9-20-18(22)16-11-2-3-12(10-11)17(16)19(20)23/h2-7,11-12,16-17H,8-10H2,1H3/t11-,12-,16-,17-/m0/s1.
What are the key properties of (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate has a molecular weight of 341.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is sourced from PubChem (CID 98088668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).