CAS RN: 346593-03-1
2,2-DiMethyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS346593-03-1
- Purity/Analytical Methods: >99.0%
346593-03-1 / tert-butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate
Basic Information
CAS
346593-03-1
Multi CAS
Yes
Molecular Formula
C12H21NO3
Molecular Weight
227.300000
Exact Mass
227.152144
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-9(14)8-12(13,4)5/h6-8H2,1-5H3
InChIKey
DFWLCLMWDGTEHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.26
TPSA
46.61
LogP / Solubility
WLOGP
2.37
MLOGP
2.08
XLogP3
1.2
Consensus LogP
1.88
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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