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CAS 1887167-87-4 tert-butyl endo-3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate molecular structure lightbox
CAS RN: 1887167-87-4

tert-butyl endo-3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 500mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1887167-87-4
  • Purity/Analytical Methods: >99.0%
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1887167-87-4 / tert-butyl (1R,5S)-3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate

Standard CAS: 1887167-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1887167-87-4
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
SMILES
CC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1CC(C2)N
InChI
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-5-4-6-11(15)8-9(14)7-10/h9-11H,4-8,14H2,1-3H3/t9?,10-,11+
InChIKey
WVEPNZWEHKIHOM-FGWVZKOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.71
TPSA
55.56

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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