![CAS 1173197-53-9 (1R,3S,4S)-2-tert-butyl 3-ethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173197-53-9.gif)
CAS RN: 1173197-53-9
(1R,3S,4S)-2-tert-butyl 3-ethyl 5-oxo-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.20250518 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1173197-53-9
- Purity/Analytical Methods: >99.0%
1173197-53-9 / 2-O-tert-butyl 3-O-ethyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
Ethyl (1S,3S,4S)-rel-2-Boc-5-oxo-2-azabicyclo[2.2.1]heptane-3-carboxylate | Ethyl (1S,3S,4S)-rel-2-Boc-5-oxo-2-azabicyclo-[2.2.1]heptane-3-carboxylate | O2-tert-butyl O3-ethyl exo-5-oxo-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
Basic Information
CAS
1173197-53-9
Multi CAS
Yes
Molecular Formula
C14H21NO5
Molecular Weight
283.320000
Exact Mass
283.141973
SMILES
CCOC(=O)[C@@H]1[C@@H]2C[C@H](N1C(=O)OC(C)(C)C)CC2=O
InChI
InChI=1S/C14H21NO5/c1-5-19-12(17)11-9-6-8(7-10(9)16)15(11)13(18)20-14(2,3)4/h8-9,11H,5-7H2,1-4H3/t8-,9+,11-/m0/s1
InChIKey
FXOSQBJVTLTPLU-NGZCFLSTSA-N
Synonyms
Ethyl (1S,3S,4S)-rel-2-Boc-5-oxo-2-azabicyclo[2.2.1]heptane-3-carboxylate
Ethyl (1S,3S,4S)-rel-2-Boc-5-oxo-2-azabicyclo-[2.2.1]heptane-3-carboxylate
O2-tert-butyl O3-ethyl exo-5-oxo-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
MFCD24843159
(1S,3S,4S)-2-tert-butyl 3-ethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
70.01
TPSA
72.91
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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