CAS RN: 90741-27-8
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
- Product code: SSC-203362
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 | Hong Kong | Inquiry |
90741-27-8 / tert-butyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate
Basic Information
CAS
90741-27-8
Multi CAS
Yes
Molecular Formula
C16H21NO3
Molecular Weight
275.340000
Exact Mass
275.152144
InChI
InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-9-10-14(18)17(13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKey
RDRWNJRTLCECMB-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
75.86
TPSA
46.61
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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- CAS RN: 90761-62-9
- Product Code: SSC-203388
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