CAS RN: 2166202-37-3
(3S)-4-Boc-3-acetylmorpholine
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2166202-37-3
- Purity/Analytical Methods: >99.0%
2166202-37-3 / tert-butyl (3S)-3-acetylmorpholine-4-carboxylate
Basic Information
CAS
2166202-37-3
Multi CAS
No
Molecular Formula
C11H19NO4
Molecular Weight
229.270000
Exact Mass
229.131408
SMILES
CC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C11H19NO4/c1-8(13)9-7-15-6-5-12(9)10(14)16-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKey
DLUVGYXVQLATAK-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
58.23
TPSA
55.84
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
0.5
Consensus LogP
0.93
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.26
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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