Tert-butyl 3-oxo-2,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate

CAS No.：

Cat. No.: SC261743

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Product Name :Tert-butyl 3-oxo-2,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate

Cat. No.: :SC261743

Purity / Specification :—

CAS No. :1784238-10-3

MDL No. :—

Molecular Formula :C₁₂H₂₀N₂O₃

LogP :0.50

Molecular Weight :240.30

TPSA :58.6

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CCC2C(=O)CNC2C1

Melting Point :—

InChI Key : :QGXIXXZQJKKBBL-UHFFFAOYSA-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✓ 240.3 Da

LogP ≤ 5✓ 0.50

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

78/100

Good drug-like profile

Predicted LogP

0.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 58.6Å² · 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.