CAS RN: 149606-97-3
(S)-tert-butyl 2-((1R,2R)-3-(benzyloxy)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
- Product code: SSC-059584
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 | Beijing | Inquiry |
149606-97-3 / tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidine-1-carboxylate
Basic Information
CAS
149606-97-3
Multi CAS
No
Molecular Formula
C21H31NO5
Molecular Weight
377.500000
Exact Mass
377.220223
SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H31NO5/c1-15(19(23)26-14-16-10-7-6-8-11-16)18(25-5)17-12-9-13-22(17)20(24)27-21(2,3)4/h6-8,10-11,15,17-18H,9,12-14H2,1-5H3/t15-,17+,18-/m1/s1
InChIKey
VZIUJIWPLDAAGJ-BPQIPLTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
102.16
TPSA
65.07
LogP / Solubility
WLOGP
3.78
MLOGP
3.35
XLogP3
3.5
Consensus LogP
3.54
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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