CAS RN: 212890-86-3
1-Pyrrolidinecarboxylic acid, 2-(hydroxyMethyl)-4,4-diMethyl-, 1,1-diMethylethyl ester, (2S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250905 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS212890-86-3
- Purity/Analytical Methods: >99.0%
212890-86-3 / tert-butyl (2S)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxylate
Basic Information
CAS
212890-86-3
Multi CAS
No
Molecular Formula
C12H23NO3
Molecular Weight
229.320000
Exact Mass
229.167794
SMILES
CC1(C[C@H](N(C1)C(=O)OC(C)(C)C)CO)C
InChI
InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-8-12(4,5)6-9(13)7-14/h9,14H,6-8H2,1-5H3/t9-/m0/s1
InChIKey
IMAIYZZQVVKONO-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.21
TPSA
49.77
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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