(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

C14H16Br2NO4S- — CID 18389612

IUPAC(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
SMILESCSCC[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C14H17Br2NO4S/c1-22-3-2-7(14(20)21)17-12(18)8-5-4-6(9(8)13(17)19)11(16)10(5)15/h5-11H,2-4H2,1H3,(H,20,21)/p-1/t5-,6+,7-,8-,9+,10-,11-/m1/s1
InChIKeyOFWVXUGPCJUTIZ-QORADQBASA-M
MW454.16 g/mol
LogP0.64
Rot. Bonds5

About (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

(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 (PubChem CID 18389612) has the molecular formula C14H16Br2NO4S- and a molecular weight of 454.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18389612
Molecular FormulaC14H16Br2NO4S-
Molecular Weight454.16 g/mol
Exact Mass451.92
IUPAC Name(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
SMILESCSCC[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C14H17Br2NO4S/c1-22-3-2-7(14(20)21)17-12(18)8-5-4-6(9(8)13(17)19)11(16)10(5)15/h5-11H,2-4H2,1H3,(H,20,21)/p-1/t5-,6+,7-,8-,9+,10-,11-/m1/s1
InChIKeyOFWVXUGPCJUTIZ-QORADQBASA-M
XLogP0.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 50.64
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](C(=O)[O-])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-[(1R,2S,6R,7S,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoate?
The InChIKey is OFWVXUGPCJUTIZ-QORADQBASA-M. The full InChI is InChI=1S/C14H17Br2NO4S/c1-22-3-2-7(14(20)21)17-12(18)8-5-4-6(9(8)13(17)19)11(16)10(5)15/h5-11H,2-4H2,1H3,(H,20,21)/p-1/t5-,6+,7-,8-,9+,10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.16 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18389612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).