(2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H8Br2NO4S- — CID 11861811

IUPAC(2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)C(Br)(Br)[C@H]2[S@@]1=O
InChIInChI=1S/C8H9Br2NO4S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)16(7)15/h3,6H,1-2H3,(H,12,13)/p-1/t3-,6+,16-/m0/s1
InChIKeyAYTKEKBIWRHMGU-WFBCCXSOSA-M
MW374.03 g/mol
LogP-0.70
Rot. Bonds1

About (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11861811) has the molecular formula C8H8Br2NO4S- and a molecular weight of 374.03 g/mol. Its IUPAC name is (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11861811
Molecular FormulaC8H8Br2NO4S-
Molecular Weight374.03 g/mol
Exact Mass371.85
IUPAC Name(2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)C(Br)(Br)[C@H]2[S@@]1=O
InChIInChI=1S/C8H9Br2NO4S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)16(7)15/h3,6H,1-2H3,(H,12,13)/p-1/t3-,6+,16-/m0/s1
InChIKeyAYTKEKBIWRHMGU-WFBCCXSOSA-M
XLogP-0.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.03
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11861811) is (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)C(Br)(Br)[C@H]2[S@@]1=O.
What is the InChIKey of (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AYTKEKBIWRHMGU-WFBCCXSOSA-M. The full InChI is InChI=1S/C8H9Br2NO4S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)16(7)15/h3,6H,1-2H3,(H,12,13)/p-1/t3-,6+,16-/m0/s1.
What are the key properties of (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 374.03 g/mol, XLogP of -0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).