Tert-butyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

CAS No.：

Cat. No.: SC251323

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Product Name :Tert-butyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

Cat. No.: :SC251323

Purity / Specification :—

CAS No. :169692-94-8

MDL No. :—

Molecular Formula :C₁₁H₁₈N₂O₂

LogP :-0.60

Molecular Weight :210.28

TPSA :41.6

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CC2=C(C1)CNC2

Melting Point :—

InChI Key : :OXUPNVQFTWUSGY-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✓ 210.3 Da

LogP ≤ 5✓ -0.60

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

61/100

Moderate — typical building block

Predicted LogP

-0.60log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 41.6Å² · 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.