phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate

C23H25Br2NO5 — CID 124724392

IUPACphenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O
InChIInChI=1S/C23H25Br2NO5/c1-11(2)8-15(23(30)31-10-16(27)12-6-4-3-5-7-12)26-21(28)17-13-9-14(18(17)22(26)29)20(25)19(13)24/h3-7,11,13-15,17-20H,8-10H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyYXDAJQSJJCZMDB-CJSYXLNHSA-N
MW555.26 g/mol
LogP3.61
Rot. Bonds7

About phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate

phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate (PubChem CID 124724392) has the molecular formula C23H25Br2NO5 and a molecular weight of 555.26 g/mol. Its IUPAC name is phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate.

Molecular Properties

Compound Namephenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
PubChem CID124724392
Molecular FormulaC23H25Br2NO5
Molecular Weight555.26 g/mol
Exact Mass553.01
IUPAC Namephenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O
InChIInChI=1S/C23H25Br2NO5/c1-11(2)8-15(23(30)31-10-16(27)12-6-4-3-5-7-12)26-21(28)17-13-9-14(18(17)22(26)29)20(25)19(13)24/h3-7,11,13-15,17-20H,8-10H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyYXDAJQSJJCZMDB-CJSYXLNHSA-N
XLogP3.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate?
The IUPAC name of phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate (CID 124724392) is phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate.
What is the SMILES notation for phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate?
The canonical SMILES for phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate is CC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O.
What is the InChIKey of phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate?
The InChIKey is YXDAJQSJJCZMDB-CJSYXLNHSA-N. The full InChI is InChI=1S/C23H25Br2NO5/c1-11(2)8-15(23(30)31-10-16(27)12-6-4-3-5-7-12)26-21(28)17-13-9-14(18(17)22(26)29)20(25)19(13)24/h3-7,11,13-15,17-20H,8-10H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1.
What are the key properties of phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate?
phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate has a molecular weight of 555.26 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate is sourced from PubChem (CID 124724392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).