CAS RN: 895243-98-8
(3R,4S)-1-tert-butyl 3-ethyl 4-aMinopyrrolidine-1,3-dicarboxylate
- Product code: SSC-201526
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 | Shenzhen | Inquiry |
895243-98-8 / 1-O-tert-butyl 3-O-ethyl 4-aminopyrrolidine-1,3-dicarboxylate
Basic Information
CAS
895243-98-8
Multi CAS
Yes
Molecular Formula
C12H22N2O4
Molecular Weight
258.310000
Exact Mass
258.157957
InChI
InChI=1S/C12H22N2O4/c1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4/h8-9H,5-7,13H2,1-4H3/t8-,9-/m1/s1
InChIKey
AIZZFYPYPULRFL-RKDXNWHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.91
TPSA
81.86
LogP / Solubility
WLOGP
0.74
MLOGP
0.66
XLogP3
0.8
Consensus LogP
0.73
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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