Methyl 2-bromo-3-oxo-1,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CAS No.：
Cat. No.: SC251389
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Product Name :Methyl 2-bromo-3-oxo-1,6-diazabicyclo[3.2.0]heptane-6-carboxylate
Cat. No.: :SC251389
Purity / Specification :—
CAS No. :1260891-03-9
MDL No. :—
Molecular Formula :C10H8BrNO3
LogP :1.73
Molecular Weight :270.08
TPSA :55.4
Category :Drug Discovery
HSN Code :—
SMILES Code :COC(=O)c1ccc(Br)c2c1NC(=O)C2
Melting Point :—
InChI Key : :PJQNQUPZQYABLQ-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 270.1 Da
LogP ≤ 5✓ 1.73
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i90/100
Excellent drug-like profile
Predicted LogP
i1.73log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 55.4Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.