![CAS 147610-85-3 6-(Benzyloxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/147610-85-3.gif)
CAS RN: 147610-85-3
6-(Benzyloxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS147610-85-3
- Purity/Analytical Methods: >99.0%
147610-85-3 / 6-phenylmethoxycarbonyl-6-azaspiro[2.5]octane-2-carboxylic acid
Basic Information
CAS
147610-85-3
Multi CAS
No
Molecular Formula
C16H19NO4
Molecular Weight
289.330000
Exact Mass
289.131408
SMILES
C1CN(CCC12CC2C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H19NO4/c18-14(19)13-10-16(13)6-8-17(9-7-16)15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKey
FQFCMBUJUFOXNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.61
TPSA
66.84
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
1.9
Consensus LogP
2.21
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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