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CAS 1932043-29-2 tert-butyl (1S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate molecular structure lightbox
CAS RN: 1932043-29-2

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1932043-29-2
  • Purity/Analytical Methods: >99.0%
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1932043-29-2 / tert-butyl (1S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

Standard CAS: 1932043-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1932043-29-2
Multi CAS
No
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CC2=O
InChI
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)6-10(8)14/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKey
AUKQEIHIPOHGHN-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.08
TPSA
46.61

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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