CAS RN: 114676-61-8
(2S,4R)-4-hydroxy-2-methyl-pyrrolidine-1-carboxylic acid tert-butyl ester
- Product code: SSC-014378
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 1g | >95% | 0 Out of Stock | Beijing | Inquiry |
| 5g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | >95% | 0 Out of Stock | Shanghai | Inquiry |
114676-61-8 / tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate | RefChem:891770 | 989-804-9
Basic Information
CAS
114676-61-8
Multi CAS
Yes
Molecular Formula
C10H19NO3
Molecular Weight
201.260000
Exact Mass
201.136493
SMILES
C[C@H]1C[C@H](CN1C(=O)OC(C)(C)C)O
InChI
InChI=1S/C10H19NO3/c1-7-5-8(12)6-11(7)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKey
BXZADLGAYWRZCR-JGVFFNPUSA-N
Synonyms
tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
RefChem:891770
989-804-9
(2S,4R)-TERT-BUTYL 4-HYDROXY-2-METHYLPYRROLIDINE-1-CARBOXYLATE
cis-tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.03
TPSA
49.77
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
1.1
Consensus LogP
1.23
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 114676-79-8 tert-butyl 5-o×a-2-aza-bicyclo[2.2.1]heptane-2-carbo×ylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114676-79-8.gif)
