CAS RN: 267230-27-3
(1R,2R)-Methyl 2-((tert-butoxycarbonyl)amino)cyclohexanecarboxylate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS267230-27-3
- Purity/Analytical Methods: >99.0%
267230-27-3 / trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
Basic Information
CAS
267230-27-3
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1C(=O)OC
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-10-8-6-5-7-9(10)11(15)17-4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m1/s1
InChIKey
AWNIRXMMYAJMNG-NXEZZACHSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.13
TPSA
64.63
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.34
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.7
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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