CAS RN: 195964-54-6
1,2-Pyrrolidinedicarboxylic acid, 5-methoxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
- Product code: SSC-092626
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.
195964-54-6 / 1-O-tert-butyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
Basic Information
CAS
195964-54-6
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N1[C@@H](CCC1OC)C(=O)OC
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-8(10(14)17-5)6-7-9(13)16-4/h8-9H,6-7H2,1-5H3/t8-,9?/m0/s1
InChIKey
LHYPVPVUVYIWBX-IENPIDJESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.91
TPSA
65.07
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.49
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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