![CAS 2220998-56-9 tert-butyl (3aR,5s,6aS)-5-(hydroxymethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2220998-56-9.gif)
CAS RN: 2220998-56-9
tert-butyl (3aR,5s,6aS)-5-(hydroxymethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
- Product code: SSC-106796
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2220998-56-9 / tert-butyl (3aR,6aS)-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
Basic Information
CAS
2220998-56-9
Multi CAS
No
Molecular Formula
C13H23NO3
Molecular Weight
241.330000
Exact Mass
241.167794
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(C[C@H]2C1)CO
InChI
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-6-10-4-9(8-15)5-11(10)7-14/h9-11,15H,4-8H2,1-3H3/t9?,10-,11+
InChIKey
XRNJMGKDWQLIJX-FGWVZKOKSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.6
TPSA
49.77
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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