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CAS 1251012-84-6 (1R,5S,7S)-6-tert-butyl 7-ethyl 3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate molecular structure lightbox
CAS RN: 1251012-84-6

(1R,5S,7S)-6-tert-butyl 7-ethyl 3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1251012-84-6
  • Purity/Analytical Methods: >99.0%
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1251012-84-6 / 6-O-tert-butyl 7-O-ethyl (1R,5R,7S)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate

Standard CAS: 1251012-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251012-84-6
Multi CAS
No
Molecular Formula
C14H24N2O4
Molecular Weight
284.350000
Exact Mass
284.173607
SMILES
CCOC(=O)[C@@H]1[C@@H]2C[C@@H](N1C(=O)OC(C)(C)C)CNC2
InChI
InChI=1S/C14H24N2O4/c1-5-19-12(17)11-9-6-10(8-15-7-9)16(11)13(18)20-14(2,3)4/h9-11,15H,5-8H2,1-4H3
InChIKey
IMALXXQBKVAKSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.26
TPSA
67.87

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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