CAS RN: 1648864-57-6
TERT-BUTYL 3-((2-ETHOXY-2-OXOETHYL)SULFONYL)AZETIDINE-1-CARBOXYLATE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1648864-57-6
- Purity/Analytical Methods: >99.0%
1648864-57-6 / tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfonylazetidine-1-carboxylate
Basic Information
CAS
1648864-57-6
Multi CAS
No
Molecular Formula
C12H21NO6S
Molecular Weight
307.370000
Exact Mass
307.108959
SMILES
CCOC(=O)CS(=O)(=O)C1CN(C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO6S/c1-5-18-10(14)8-20(16,17)9-6-13(7-9)11(15)19-12(2,3)4/h9H,5-8H2,1-4H3
InChIKey
IGXXGOLIRLUANO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
72.01
TPSA
89.98
LogP / Solubility
WLOGP
0.58
MLOGP
0.53
XLogP3
0.6
Consensus LogP
0.57
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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