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CAS 1268334-76-4 tert-Butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate molecular structure lightbox
CAS RN: 1268334-76-4

tert-Butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1268334-76-4
  • Purity/Analytical Methods: >99.0%
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1268334-76-4 / tert-butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

Standard CAS: 1268334-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268334-76-4
Multi CAS
No
Molecular Formula
C14H25N3O3
Molecular Weight
283.370000
Exact Mass
283.189592
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NCCCN2
InChI
InChI=1S/C14H25N3O3/c1-13(2,3)20-12(19)17-9-5-14(6-10-17)11(18)15-7-4-8-16-14/h16H,4-10H2,1-3H3,(H,15,18)
InChIKey
ZMAXWXREJIFKEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.4
TPSA
70.67

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.5
Consensus LogP
0.71
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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