2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid

C15H19Br2NO4 — CID 3297141

IUPAC2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C15H19Br2NO4/c1-5(2)3-8(15(21)22)18-13(19)9-6-4-7(10(9)14(18)20)12(17)11(6)16/h5-12H,3-4H2,1-2H3,(H,21,22)
InChIKeyTYMIIMVBEWBJTR-UHFFFAOYSA-N
MW437.13 g/mol
LogP2.26
Rot. Bonds4

About 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid

2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid (PubChem CID 3297141) has the molecular formula C15H19Br2NO4 and a molecular weight of 437.13 g/mol. Its IUPAC name is 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
PubChem CID3297141
Molecular FormulaC15H19Br2NO4
Molecular Weight437.13 g/mol
Exact Mass434.97
IUPAC Name2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C15H19Br2NO4/c1-5(2)3-8(15(21)22)18-13(19)9-6-4-7(10(9)14(18)20)12(17)11(6)16/h5-12H,3-4H2,1-2H3,(H,21,22)
InChIKeyTYMIIMVBEWBJTR-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 52.26
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

phenyl (2R)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 98140657
(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
(2R)-2-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoic acid
CID 124867686
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
(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
(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
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid
CID 177486251
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 98468974
(2R)-2-[(1R,2S,6R,7S,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoate
CID 18389612
(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 2228472
(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179770

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid (CID 3297141) is 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O.
What is the InChIKey of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid?
The InChIKey is TYMIIMVBEWBJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO4/c1-5(2)3-8(15(21)22)18-13(19)9-6-4-7(10(9)14(18)20)12(17)11(6)16/h5-12H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid?
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid has a molecular weight of 437.13 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid is sourced from PubChem (CID 3297141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).