CAS RN: 1393440-06-6
(4R,5R)-3-tert-butyl 4-Methyl 2,2,5-triMethyloxazolidine-3,4-dicarboxylate
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1393440-06-6
- Purity/Analytical Methods: >99.0%
1393440-06-6 / 3-O-tert-butyl 4-O-methyl (4R,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate
Basic Information
CAS
1393440-06-6
Multi CAS
No
Molecular Formula
C13H23NO5
Molecular Weight
273.330000
Exact Mass
273.157623
SMILES
C[C@@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C13H23NO5/c1-8-9(10(15)17-7)14(13(5,6)18-8)11(16)19-12(2,3)4/h8-9H,1-7H3/t8-,9-/m1/s1
InChIKey
FRSJJRXFHYGDSO-RKDXNWHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
68.5
TPSA
65.07
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-3.02
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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