![CAS 1160248-54-3 Tert-Butyl 10-Oxo-3-Oxa-7,9-Diazabicyclo[3.3.2]Decane-7-Carboxylate(WX120044) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160248-54-3.gif)
CAS RN: 1160248-54-3
Tert-Butyl 10-Oxo-3-Oxa-7,9-Diazabicyclo[3.3.2]Decane-7-Carboxylate(WX120044)
- Product code: SSC-016099
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 | Shanghai | Inquiry |
1160248-54-3 / tert-butyl 10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxylate
TERT-BUTYL 10-OXO-3-OXA-7,9-DIAZABICYCLO[3.3.2]DECANE-7-CARBOXYLATE | MFCD17016702 | 7-Boc-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane
Basic Information
CAS
1160248-54-3
Multi CAS
No
Molecular Formula
C12H20N2O4
Molecular Weight
256.300000
Exact Mass
256.142307
SMILES
CC(C)(C)OC(=O)N1CC2COCC(C1)NC2=O
InChI
InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-4-8-6-17-7-9(5-14)13-10(8)15/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKey
BAFSZFFNJNSJOE-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 10-OXO-3-OXA-7,9-DIAZABICYCLO[3.3.2]DECANE-7-CARBOXYLATE
MFCD17016702
7-Boc-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane
PS-19772
SY323760
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.05
TPSA
67.87
LogP / Solubility
WLOGP
0.37
MLOGP
0.33
XLogP3
-0.1
Consensus LogP
0.2
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02
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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