![CAS 1033820-27-7 8-tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1033820-27-7.gif)
CAS RN: 1033820-27-7
8-tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-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.20260223 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1033820-27-7
- Purity/Analytical Methods: >99.0%
1033820-27-7 / 8-O-tert-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
8-tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate | O8-tert-Butyl O2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate | MFCD24466701
Basic Information
CAS
1033820-27-7
Multi CAS
No
Molecular Formula
C14H21NO4
Molecular Weight
267.320000
Exact Mass
267.147058
SMILES
CC(C)(C)OC(=O)N1C2CCC1C(=CC2)C(=O)OC
InChI
InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h7,9,11H,5-6,8H2,1-4H3
InChIKey
KEKHRISJFVUHMZ-UHFFFAOYSA-N
Synonyms
8-tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
O8-tert-Butyl O2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
MFCD24466701
8-tert-butyl2-methyl8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
8-O-tert-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
69.6
TPSA
55.84
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2
Consensus LogP
2.08
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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