Tert-butyl N-[2-(2,5-diamino-1-aza-2-azoniabicyclo[2.1.0]pentan-2-ylidene)ethyl]carbamate

CAS No.：

Cat. No.: SC261677

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Product Name :Tert-butyl N-[2-(2,5-diamino-1-aza-2-azoniabicyclo[2.1.0]pentan-2-ylidene)ethyl]carbamate

Cat. No.: :SC261677

Purity / Specification :—

CAS No. :3107155-45-0

MDL No. :—

Molecular Formula :C₁₃H₁₈N₂O₂

LogP :2.68

Molecular Weight :234.30

TPSA :50.4

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N[C@@H]1CNc2ccccc21

Melting Point :—

InChI Key : :XZLKLTBWOBSTJN-LLVKDONJSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 234.3 Da

LogP ≤ 5✓ 2.68

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

83/100

Good drug-like profile

Predicted LogP

2.68log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 50.4Å² · 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.