(2,5-dimethylphenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate

C22H23NO4 — CID 124730927

About (2,5-dimethylphenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate

(2,5-dimethylphenyl) (2S)-2-[(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 124730927) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2,5-dimethylphenyl) (2S)-2-[(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 Name: (2,5-dimethylphenyl) (2S)-2-[(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: 124730927
• Molecular Formula: C22H23NO4
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.16
• IUPAC Name: (2,5-dimethylphenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
• SMILES: Cc1ccc(C)c(OC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)c1
• InChI: InChI=1S/C22H23NO4/c1-10-4-5-11(2)17(8-10)27-22(26)12(3)23-20(24)18-13-6-7-14(16-9-15(13)16)19(18)21(23)25/h4-8,12-16,18-19H,9H2,1-3H3/t12-,13-,14-,15-,16-,18-,19+/m0/s1
• InChIKey: QOAXYXAHLCLESO-LXSMPZMBSA-N
• XLogP: 2.65
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) (2S)-2-[(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 (2,5-dimethylphenyl) (2S)-2-[(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 124730927) is (2,5-dimethylphenyl) (2S)-2-[(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 (2,5-dimethylphenyl) (2S)-2-[(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 (2,5-dimethylphenyl) (2S)-2-[(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 Cc1ccc(C)c(OC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)c1.

What is the InChIKey of (2,5-dimethylphenyl) (2S)-2-[(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 QOAXYXAHLCLESO-LXSMPZMBSA-N. The full InChI is InChI=1S/C22H23NO4/c1-10-4-5-11(2)17(8-10)27-22(26)12(3)23-20(24)18-13-6-7-14(16-9-15(13)16)19(18)21(23)25/h4-8,12-16,18-19H,9H2,1-3H3/t12-,13-,14-,15-,16-,18-,19+/m0/s1.

What are the key properties of (2,5-dimethylphenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?

(2,5-dimethylphenyl) (2S)-2-[(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 365.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl) (2S)-2-[(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 124730927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).