CAS RN: 1130156-23-8
tert-butyl 3-hydroxy-4-oxopiperidine-1-carboxylate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1130156-23-8
- Purity/Analytical Methods: >99.0%
1130156-23-8 / tert-butyl 3-hydroxy-4-oxopiperidine-1-carboxylate
tert-Butyl 3-hydroxy-4-oxopiperidine-1-carboxylate | MFCD18157599 | tert-Butyl 3-hydroxy-4-oxo-piperidine-1-carboxylate
Basic Information
CAS
1130156-23-8
Multi CAS
No
Molecular Formula
C10H17NO4
Molecular Weight
215.250000
Exact Mass
215.115758
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C(C1)O
InChI
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(12)8(13)6-11/h8,13H,4-6H2,1-3H3
InChIKey
QDLQOXCJAGFXNE-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-hydroxy-4-oxopiperidine-1-carboxylate
MFCD18157599
tert-Butyl 3-hydroxy-4-oxo-piperidine-1-carboxylate
SCHEMBL12908934
1-Boc-3-hydroxypiperidin-4-one
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.44
TPSA
66.84
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
Consensus LogP
0.35
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-3.64
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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