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

C20H18BrNO4 — CID 23197969

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

(4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate (PubChem CID 23197969) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate.

Molecular Properties

• Compound Name: (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
• PubChem CID: 23197969
• Molecular Formula: C20H18BrNO4
• Molecular Weight: 416.27 g/mol
• Exact Mass: 415.04
• IUPAC Name: (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
• SMILES: C[C@@H](C(=O)Oc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
• InChI: InChI=1S/C20H18BrNO4/c1-9(20(25)26-11-4-2-10(21)3-5-11)22-18(23)16-12-6-7-13(15-8-14(12)15)17(16)19(22)24/h2-7,9,12-17H,8H2,1H3/t9-,12-,13+,14-,15+,16-,17+/m0/s1
• InChIKey: JNDOJHQDBIVNRE-WMOHLQLVSA-N
• XLogP: 2.80
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.27
LogP ≤ 5	2.80
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 (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?

The IUPAC name of (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate (CID 23197969) is (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,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 (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?

The canonical SMILES for (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate is C[C@@H](C(=O)Oc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O.

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

The InChIKey is JNDOJHQDBIVNRE-WMOHLQLVSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-9(20(25)26-11-4-2-10(21)3-5-11)22-18(23)16-12-6-7-13(15-8-14(12)15)17(16)19(22)24/h2-7,9,12-17H,8H2,1H3/t9-,12-,13+,14-,15+,16-,17+/m0/s1.

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

(4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate has a molecular weight of 416.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate is sourced from PubChem (CID 23197969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).