![CAS 1801766-82-4 (3S)-tert-butyl 4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1801766-82-4.gif)
CAS RN: 1801766-82-4
(3S)-tert-butyl 4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
- Product code: SSC-080570
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1801766-82-4 / tert-butyl (3S)-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
1801766-82-4
Multi CAS
No
Molecular Formula
C14H25NO4
Molecular Weight
271.350000
Exact Mass
271.178358
SMILES
C[C@H]1C(C2(CCN(CC2)C(=O)OC(C)(C)C)CO1)O
InChI
InChI=1S/C14H25NO4/c1-10-11(16)14(9-18-10)5-7-15(8-6-14)12(17)19-13(2,3)4/h10-11,16H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKey
DORRAJSJCALZIB-VUWPPUDQSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.89
TPSA
59
LogP / Solubility
WLOGP
1.78
MLOGP
1.58
XLogP3
1.2
Consensus LogP
1.52
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.9
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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