Tert-butyl N-[(2S)-1,1-difluoro-3-hydroxypropan-2-yl]carbamate

CAS No.：

Cat. No.: SC261670

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Product Name :Tert-butyl N-[(2S)-1,1-difluoro-3-hydroxypropan-2-yl]carbamate

Cat. No.: :SC261670

Purity / Specification :—

CAS No. :2055849-11-9

MDL No. :—

Molecular Formula :C₈H₁₅F₂NO₃

LogP :1.20

Molecular Weight :211.21

TPSA :58.6

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N[C@@H](CO)C(F)F

Melting Point :—

InChI Key : :NLSRUOLFFBDDOB-YFKPBYRVSA-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✓ 211.2 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 2

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

74/100

Good drug-like profile

Predicted LogP

1.20log 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.