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CAS 1340481-91-5 tert-Butyl 8-oxo-5-thia-2-azaspiro[3.4]octane-2-carboxylate 5,5-dioxide molecular structure lightbox
CAS RN: 1340481-91-5

tert-Butyl 8-oxo-5-thia-2-azaspiro[3.4]octane-2-carboxylate 5,5-dioxide

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250329 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1340481-91-5
  • Purity/Analytical Methods: >99.0%
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1340481-91-5 / tert-butyl 5,5,8-trioxo-5lambda6-thia-2-azaspiro[3.4]octane-2-carboxylate

Standard CAS: 1340481-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1340481-91-5
Multi CAS
No
Molecular Formula
C11H17NO5S
Molecular Weight
275.320000
Exact Mass
275.082744
SMILES
CC(C)(C)OC(=O)N1CC2(C1)C(=O)CCS2(=O)=O
InChI
InChI=1S/C11H17NO5S/c1-10(2,3)17-9(14)12-6-11(7-12)8(13)4-5-18(11,15)16/h4-7H2,1-3H3
InChIKey
YXFLECMRQFDZGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.95
TPSA
80.75

LogP / Solubility

WLOGP
0.36
MLOGP
0.33
XLogP3
-0.3
Consensus LogP
0.13
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-4.14

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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