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

C18H17Br2NO4 — CID 92905136

IUPAC(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C18H17Br2NO4/c19-14-9-7-10(15(14)20)13-12(9)16(22)21(17(13)23)11(18(24)25)6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,24,25)/t9-,10+,11-,12+,13-,14-,15-/m1/s1
InChIKeyHVAMYIZDAHIWOZ-NKHBCJIASA-N
MW471.15 g/mol
LogP2.46
Rot. Bonds4

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

(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid (PubChem CID 92905136) has the molecular formula C18H17Br2NO4 and a molecular weight of 471.15 g/mol. Its IUPAC name is (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
PubChem CID92905136
Molecular FormulaC18H17Br2NO4
Molecular Weight471.15 g/mol
Exact Mass468.95
IUPAC Name(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C18H17Br2NO4/c19-14-9-7-10(15(14)20)13-12(9)16(22)21(17(13)23)11(18(24)25)6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,24,25)/t9-,10+,11-,12+,13-,14-,15-/m1/s1
InChIKeyHVAMYIZDAHIWOZ-NKHBCJIASA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.15
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 98066064
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
(2S)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98277766
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98330585
2-[(4S,7R)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 59351949
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
CID 3297141
(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
CID 19564481
(2S)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 124764054
(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 99658591
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
[4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate
CID 19645510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid (CID 92905136) is (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)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 (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid?
The InChIKey is HVAMYIZDAHIWOZ-NKHBCJIASA-N. The full InChI is InChI=1S/C18H17Br2NO4/c19-14-9-7-10(15(14)20)13-12(9)16(22)21(17(13)23)11(18(24)25)6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,24,25)/t9-,10+,11-,12+,13-,14-,15-/m1/s1.
What are the key properties of (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid?
(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid has a molecular weight of 471.15 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 92905136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).