CAS RN: 1823389-67-8
Ethyl 1-Benzyl-3-(Boc-amino)pyrrolidine-3-carboxylate
- Product code: SSC-083686
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 | Shanghai | Inquiry |
1823389-67-8 / ethyl 1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
Basic Information
CAS
1823389-67-8
Multi CAS
No
Molecular Formula
C19H28N2O4
Molecular Weight
348.400000
Exact Mass
348.204907
SMILES
CCOC(=O)C1(CCN(C1)CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H28N2O4/c1-5-24-16(22)19(20-17(23)25-18(2,3)4)11-12-21(14-19)13-15-9-7-6-8-10-15/h6-10H,5,11-14H2,1-4H3,(H,20,23)
InChIKey
AXFSFHONHUWIDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.07
TPSA
67.87
LogP / Solubility
WLOGP
2.72
MLOGP
2.41
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
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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