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CAS 1803608-20-9 6-(TERT-BUTOXYCARBONYL)-2-OXA-6-AZASPIRO[3.4]OCTANE-8-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1803608-20-9

6-(TERT-BUTOXYCARBONYL)-2-OXA-6-AZASPIRO[3.4]OCTANE-8-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1803608-20-9
  • Purity/Analytical Methods: >99.0%
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1803608-20-9 / 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

Standard CAS: 1803608-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803608-20-9
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
CC(C)(C)OC(=O)N1CC(C2(C1)COC2)C(=O)O
InChI
InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-4-8(9(14)15)12(5-13)6-17-7-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKey
KOEYCRLDXMOAJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.18
TPSA
76.07

LogP / Solubility

WLOGP
0.95
MLOGP
0.85
XLogP3
0.2
Consensus LogP
0.67
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

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

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