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

C20H19NO4 — CID 124720836

IUPACphenyl 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
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)Oc1ccccc1
InChIInChI=1S/C20H19NO4/c22-16(25-11-4-2-1-3-5-11)8-9-21-19(23)17-12-6-7-13(15-10-14(12)15)18(17)20(21)24/h1-7,12-15,17-18H,8-10H2/t12-,13-,14-,15-,17-,18+/m0/s1
InChIKeyLSSXITVLSRQODU-OZINRZGZSA-N
MW337.38 g/mol
LogP2.04
Rot. Bonds4

About 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

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 (PubChem CID 124720836) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenyl 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
PubChem CID124720836
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namephenyl 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
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)Oc1ccccc1
InChIInChI=1S/C20H19NO4/c22-16(25-11-4-2-1-3-5-11)8-9-21-19(23)17-12-6-7-13(15-10-14(12)15)18(17)20(21)24/h1-7,12-15,17-18H,8-10H2/t12-,13-,14-,15-,17-,18+/m0/s1
InChIKeyLSSXITVLSRQODU-OZINRZGZSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 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 with MolForge

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Related Compounds

(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849
[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98156005
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
(2,6-dimethylphenyl) 3-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 99720080
(2-acetylphenyl) 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 124712719
(2-acetylphenyl) 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98135715
phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2906152
3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940909
3-[(1R,2R,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940905
(2,3-dimethylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124628625
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LSSXITVLSRQODU-OZINRZGZSA-N. The full InChI is InChI=1S/C20H19NO4/c22-16(25-11-4-2-1-3-5-11)8-9-21-19(23)17-12-6-7-13(15-10-14(12)15)18(17)20(21)24/h1-7,12-15,17-18H,8-10H2/t12-,13-,14-,15-,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 337.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124720836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).