Tert-butyl 3-bromo-5-oxo-2H-pyrrole-1-carboxylate
CAS No.：
Cat. No.: SC25985
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Product Name :Tert-butyl 3-bromo-5-oxo-2H-pyrrole-1-carboxylate
Cat. No.: :SC25985
Purity / Specification :—
CAS No. :947407-87-6
MDL No. :MFCD16036709
Molecular Formula :C9H12BrNO3
LogP :1.40
Molecular Weight :262.10
TPSA :46.6
Category :Building Blocks
HSN Code :—
SMILES Code :CC(C)(C)OC(=O)N1CC(=CC1=O)Br
Melting Point :—
InChI Key : :BPZPSQDKVBXRRO-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✓ 262.1 Da
LogP ≤ 5✓ 1.40
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i87/100
Excellent drug-like profile
Predicted LogP
i1.40log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 46.6Ų · 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.