CAS RN: 2165699-77-2
(2R,3S)-1-(tert-butoxycarbonyl)-3-methoxypyrrolidine-2-carboxylic acid
- Product code: SSC-103801
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2165699-77-2 / (2R,3S)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
2165699-77-2
Multi CAS
No
Molecular Formula
C11H19NO5
Molecular Weight
245.270000
Exact Mass
245.126323
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H]1C(=O)O)OC
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-7(16-4)8(12)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m0/s1
InChIKey
KJHHOIMTQSCHFE-JGVFFNPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.78
TPSA
76.07
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.8
Consensus LogP
0.96
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-3.44
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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