![CAS 221352-39-2 L-N-[(4′-BOC)PIPERIDINO]PROLINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/221352-39-2.gif)
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: 0.25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
221352-39-2 / (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
221352-39-2
Multi CAS
No
Molecular Formula
C15H26N2O4
Molecular Weight
298.380000
Exact Mass
298.189257
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2CCC[C@H]2C(=O)O
InChI
InChI=1S/C15H26N2O4/c1-15(2,3)21-14(20)16-9-6-11(7-10-16)17-8-4-5-12(17)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKey
LEJHMMZZSDZTLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.19
TPSA
70.08
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
-0.5
Consensus LogP
1.05
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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