![CAS 1419101-37-3 tert-butyl 4-hydroxy-octahydrocyclopenta[b]pyrrole-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1419101-37-3.gif)
CAS RN: 1419101-37-3
tert-butyl 4-hydroxy-octahydrocyclopenta[b]pyrrole-1-carboxylate
- Product code: SSC-052599
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1419101-37-3 / tert-butyl 4-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
Basic Information
CAS
1419101-37-3
Multi CAS
No
Molecular Formula
C12H21NO3
Molecular Weight
227.300000
Exact Mass
227.152144
SMILES
CC(C)(C)OC(=O)N1CCC2C1CCC2O
InChI
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-6-8-9(13)4-5-10(8)14/h8-10,14H,4-7H2,1-3H3
InChIKey
KEZZKTYQLOJDSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.08
TPSA
49.77
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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