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CAS 1392803-20-1 Ethyl (1R,3R,4R)-rel-2-Boc-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate molecular structure lightbox
CAS RN: 1392803-20-1

Ethyl (1R,3R,4R)-rel-2-Boc-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1392803-20-1
  • Purity/Analytical Methods: >99.0%
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1392803-20-1 / 2-O-tert-butyl 3-O-ethyl (1S,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

Standard CAS: 1392803-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392803-20-1
Multi CAS
No
Molecular Formula
C15H23F2NO4
Molecular Weight
319.340000
Exact Mass
319.159515
SMILES
CCOC(=O)[C@@H]1[C@@H]2CC[C@H](N1C(=O)OC(C)(C)C)CC2(F)F
InChI
InChI=1S/C15H23F2NO4/c1-5-21-12(19)11-10-7-6-9(8-15(10,16)17)18(11)13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKey
ITEAXDCAQXHQHV-DCAQKATOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.57
TPSA
55.84

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
3
Consensus LogP
2.87
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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