![CAS 1173294-24-0 (1R,3S,4S,5S)-2-tert-butyl 3-ethyl 5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173294-24-0.gif)
CAS RN: 1173294-24-0
(1R,3S,4S,5S)-2-tert-butyl 3-ethyl 5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1173294-24-0
- Purity/Analytical Methods: >99.0%
1173294-24-0 / 2-O-tert-butyl 3-O-ethyl (3R,5R)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
C14H22FNO4 | Racemic-(3R,5R)-2-Tert-Butyl 3-Ethyl 5-Fluoro-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate
Basic Information
CAS
1173294-24-0
Multi CAS
Yes
Molecular Formula
C14H22FNO4
Molecular Weight
287.330000
Exact Mass
287.153286
SMILES
CCOC(=O)[C@H]1C2CC(N1C(=O)OC(C)(C)C)C[C@H]2F
InChI
InChI=1S/C14H22FNO4/c1-5-19-12(17)11-9-6-8(7-10(9)15)16(11)13(18)20-14(2,3)4/h8-11H,5-7H2,1-4H3
InChIKey
HPRGBCBVSRQVMV-UHFFFAOYSA-N
Synonyms
C14H22FNO4
Racemic-(3R,5R)-2-Tert-Butyl 3-Ethyl 5-Fluoro-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
69.9
TPSA
55.84
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.24
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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