CAS RN: 1630906-41-0
trans-tert-butyl 3-(4-fluorobenzoyl)cyclobytylcarbamate
- Product code: SSC-070736
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 |
1630906-41-0 / tert-butyl N-[3-(4-fluorobenzoyl)cyclobutyl]carbamate
Basic Information
CAS
1630906-41-0
Multi CAS
No
Molecular Formula
C16H20FNO3
Molecular Weight
293.330000
Exact Mass
293.142722
SMILES
CC(C)(C)OC(=O)NC1CC(C1)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-13-8-11(9-13)14(19)10-4-6-12(17)7-5-10/h4-7,11,13H,8-9H2,1-3H3,(H,18,20)
InChIKey
APFGZZXOBITWER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.61
TPSA
55.4
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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