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

C19H17NO4 — CID 124536613

IUPACphenyl 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
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Oc1ccccc1
InChIInChI=1S/C19H17NO4/c21-15(24-10-4-2-1-3-5-10)9-20-18(22)16-11-6-7-12(14-8-13(11)14)17(16)19(20)23/h1-7,11-14,16-17H,8-9H2/t11-,12-,13-,14-,16+,17+/m0/s1
InChIKeyROUFGCVCZAEZFE-OCKGCPIVSA-N
MW323.35 g/mol
LogP1.65
Rot. Bonds3

About 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

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 (PubChem CID 124536613) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenyl 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
PubChem CID124536613
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namephenyl 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
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Oc1ccccc1
InChIInChI=1S/C19H17NO4/c21-15(24-10-4-2-1-3-5-10)9-20-18(22)16-11-6-7-12(14-8-13(11)14)17(16)19(20)23/h1-7,11-14,16-17H,8-9H2/t11-,12-,13-,14-,16+,17+/m0/s1
InChIKeyROUFGCVCZAEZFE-OCKGCPIVSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.65
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 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 with MolForge

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Related Compounds

phenyl 2-[2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124763054
phenyl 2-[2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124763052
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
methyl 4-[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124715640
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124721032
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 23197943
(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3333203
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849
(2-acetylphenyl) 2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 100807424
(4-quinoxalin-2-ylphenyl) 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98370970
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250
(4-chloro-3-methylphenyl) 2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98278225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=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 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?
The InChIKey is ROUFGCVCZAEZFE-OCKGCPIVSA-N. The full InChI is InChI=1S/C19H17NO4/c21-15(24-10-4-2-1-3-5-10)9-20-18(22)16-11-6-7-12(14-8-13(11)14)17(16)19(20)23/h1-7,11-14,16-17H,8-9H2/t11-,12-,13-,14-,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 323.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124536613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).