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CAS 1340481-94-8 tert-Butyl 8-hydroxy-6-thia-2-azaspiro[3.4]octane-2-carboxylate 6,6-dioxide molecular structure lightbox
CAS RN: 1340481-94-8

tert-Butyl 8-hydroxy-6-thia-2-azaspiro[3.4]octane-2-carboxylate 6,6-dioxide

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Batchno.20250523 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1340481-94-8
  • Purity/Analytical Methods: >99.0%
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1340481-94-8 / tert-butyl 8-hydroxy-6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-2-carboxylate

Standard CAS: 1340481-94-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1340481-94-8
Multi CAS
No
Molecular Formula
C11H19NO5S
Molecular Weight
277.340000
Exact Mass
277.098394
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)CC2O
InChI
InChI=1S/C11H19NO5S/c1-10(2,3)17-9(14)12-5-11(6-12)7-18(15,16)4-8(11)13/h8,13H,4-7H2,1-3H3
InChIKey
MLPBVLQLVWQEJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.9
TPSA
83.91

LogP / Solubility

WLOGP
0.01
MLOGP
0.02
XLogP3
-0.5
Consensus LogP
-0.16
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
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)
-4.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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