Tert-butyl 3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CAS No.：
Cat. No.: SC251132
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Product Name :Tert-butyl 3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
Cat. No.: :SC251132
Purity / Specification :—
CAS No. :1434141-81-7
MDL No. :MFCD27956892
Molecular Formula :C9H15F2NO3
LogP :0.90
Molecular Weight :223.22
TPSA :49.8
Category :CRO / Contract Research
HSN Code :—
SMILES Code :CC(C)(C)OC(=O)N1CC(C(C1)(F)F)O
Melting Point :—
InChI Key : :MKRJRMARSARGCB-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✓ 223.2 Da
LogP ≤ 5✓ 0.90
HBD ≤ 5✓ 1
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i76/100
Good drug-like profile
Predicted LogP
i0.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 49.8Ų · 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.