CAS RN: 1235553-77-1
tert-butyl 3,3,5,5-tetramethyl-4-oxopiperidine-1-carboxylate
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- Product code: starshine_CAS1235553-77-1
- Purity/Analytical Methods: >99.0%
1235553-77-1 / tert-butyl 3,3,5,5-tetramethyl-4-oxopiperidine-1-carboxylate
Basic Information
CAS
1235553-77-1
Multi CAS
No
Molecular Formula
C14H25NO3
Molecular Weight
255.350000
Exact Mass
255.183444
SMILES
CC1(CN(CC(C1=O)(C)C)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H25NO3/c1-12(2,3)18-11(17)15-8-13(4,5)10(16)14(6,7)9-15/h8-9H2,1-7H3
InChIKey
OMRUPOXYBYHRKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.38
TPSA
46.61
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1235842-48-4 4-Piperidineacetic acid, 1-[(1,1-diMethylethoxy)carbonyl]-4-fluoro-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1235842-48-4.gif)