CAS RN: 2229362-52-9
trans-tert-butyl(4-(2-oxopropyl)cyclohexyl)carbamate
- Product code: SSC-108357
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 | Hong Kong | Inquiry |
2229362-52-9 / tert-butyl N-[4-(2-oxopropyl)cyclohexyl]carbamate
Basic Information
CAS
2229362-52-9
Multi CAS
No
Molecular Formula
C14H25NO3
Molecular Weight
255.350000
Exact Mass
255.183444
SMILES
CC(=O)CC1CCC(CC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H25NO3/c1-10(16)9-11-5-7-12(8-6-11)15-13(17)18-14(2,3)4/h11-12H,5-9H2,1-4H3,(H,15,17)
InChIKey
VWXHXWYNXRMTSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.41
TPSA
55.4
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
2.1
Consensus LogP
2.61
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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