![CAS 1262396-32-6 (S)-6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1262396-32-6.gif)
CAS RN: 1262396-32-6
(S)-6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-5-carboxylic acid
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1262396-32-6
- Purity/Analytical Methods: >99.0%
1262396-32-6 / (7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
Basic Information
CAS
1262396-32-6
Multi CAS
No
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
SMILES
CC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1C(=O)O
InChI
InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-7-6-13(4-5-13)8-9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKey
PJVQCWIKEOHTOE-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.26
TPSA
66.84
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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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