(2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylic acid

CAS No.：

Cat. No.: SC251283

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Product Name :(2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylic acid

Cat. No.: :SC251283

Purity / Specification :—

CAS No. :1621863-50-0

MDL No. :—

Molecular Formula :C₉H₁₅NO₂

LogP :-1.00

Molecular Weight :169.22

TPSA :63.3

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1CC2CCC1[C@@H]([C@@H]2N)C(=O)O

Melting Point :—

InChI Key : :NVRDCPXNFPLOAM-RLXKETGRSA-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✓ 169.2 Da

LogP ≤ 5✓ -1.00

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

55/100

Moderate — typical building block

Predicted LogP

-1.00log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 63.3Å² · 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.