![CAS 1173294-47-7 Ethyl (1S,3S,4S,5S)-rel-2-Boc-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173294-47-7.gif)
CAS RN: 1173294-47-7
Ethyl (1S,3S,4S,5S)-rel-2-Boc-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
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.20250429 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1173294-47-7
- Purity/Analytical Methods: >99.0%
1173294-47-7 / 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
Ethyl (1S,3S,4S,5S)-rel-2-Boc-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate | MFCD24843158 | O2-tert-Butyl O3-ethyl (1S,3S,4S,5S)-5-hydroxy-2-aZabicyclo[2.2.1]heptane-2,3-dicarboxylate
Basic Information
CAS
1173294-47-7
Multi CAS
Yes
Molecular Formula
C14H23NO5
Molecular Weight
285.340000
Exact Mass
285.157623
SMILES
CCOC(=O)[C@@H]1[C@@H]2C[C@H](N1C(=O)OC(C)(C)C)C[C@@H]2O
InChI
InChI=1S/C14H23NO5/c1-5-19-12(17)11-9-6-8(7-10(9)16)15(11)13(18)20-14(2,3)4/h8-11,16H,5-7H2,1-4H3/t8-,9+,10-,11-/m0/s1
InChIKey
SDBVUDYZBFDQKN-VLEAKVRGSA-N
Synonyms
Ethyl (1S,3S,4S,5S)-rel-2-Boc-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
MFCD24843158
O2-tert-Butyl O3-ethyl (1S,3S,4S,5S)-5-hydroxy-2-aZabicyclo[2.2.1]heptane-2,3-dicarboxylate
2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
DTXSID301115249
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.01
TPSA
76.07
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
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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