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CAS 1932777-22-4 tert-butyl (1R,4R,5S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate molecular structure lightbox
CAS RN: 1932777-22-4

tert-butyl (1R,4R,5S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1932777-22-4
  • Purity/Analytical Methods: >99.0%
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1932777-22-4 / tert-butyl (1R,4R,5S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

Standard CAS: 1932777-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1932777-22-4
Multi CAS
No
Molecular Formula
C12H21NO3
Molecular Weight
227.300000
Exact Mass
227.152144
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C[C@@H]2O
InChI
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)6-10(8)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKey
FNZOIHBLVUIGLG-BBBLOLIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.08
TPSA
49.77

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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