CAS RN: 188200-05-7
1,2-Pyrrolidinedicarboxylic acid, 5-hydroxy-, 1-(1,1-diMethylethyl) 2-Methyl ester, (2S)-
- Product code: SSC-087548
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
- Available purity: >95%
- Inventory rows with stock: 3
- 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.
188200-05-7 / 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
Basic Information
CAS
188200-05-7
Multi CAS
No
Molecular Formula
C11H19NO5
Molecular Weight
245.270000
Exact Mass
245.126323
SMILES
CC(C)(C)OC(=O)N1[C@@H](CCC1O)C(=O)OC
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7-8,13H,5-6H2,1-4H3/t7-,8?/m0/s1
InChIKey
AQZKCSDXFUBKRP-JAMMHHFISA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.12
TPSA
76.07
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
1.6
Consensus LogP
1.09
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
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)
-3.59
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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