![CAS 2413059-77-3 3-Azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid, 6,6-dimethyl-, 3-(9H-fluoren-9-ylmethyl) ester, (1R,2S,5S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2413059-77-3.gif)
CAS RN: 2413059-77-3
3-Azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid, 6,6-dimethyl-, 3-(9H-fluoren-9-ylmethyl) ester, (1R,2S,5S)-
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260318 | 100mg | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260308 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260313 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250802 | 250mg | In stock | Shanghai, Chengdu | Inquiry |
| Batchno.20260527 | 5g | In stock | Shanghai, Chengdu | Inquiry |
- Product code: starshine_CAS2413059-77-3
- Purity/Analytical Methods: >99.0%
2413059-77-3 / (1R,2S,5S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Basic Information
CAS
2413059-77-3
Multi CAS
No
Molecular Formula
C23H23NO4
Molecular Weight
377.400000
Exact Mass
377.162708
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O)C
InChI
InChI=1S/C23H23NO4/c1-23(2)18-11-24(20(19(18)23)21(25)26)22(27)28-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-20H,11-12H2,1-2H3,(H,25,26)/t18-,19-,20-/m0/s1
InChIKey
WHIBJXLGJGJCLQ-UFYCRDLUSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
103.96
TPSA
66.84
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
4.1
Consensus LogP
3.87
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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