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CAS 186508-95-2 (4S,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester molecular structure lightbox
CAS RN: 186508-95-2

(4S,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

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  • Product code: starshine_CAS186508-95-2
  • Purity/Analytical Methods: >99.0%
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186508-95-2 / tert-butyl 2-[(4S,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Standard CAS: 186508-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186508-95-2
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
SMILES
CC1(O[C@@H](C[C@H](O1)CC(=O)OC(C)(C)C)CC#N)C
InChI
InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11+/m1/s1
InChIKey
DPNRMEJBKMQHMC-MNOVXSKESA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
69.13
TPSA
68.55

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
1.4
Consensus LogP
2.06
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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