![CAS 236406-44-3 Cis-Tert-Butyl 6-Benzyloctahydropyrrolo[3,4-D]Azepine-2(1H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/236406-44-3.gif)
CAS RN: 236406-44-3
Cis-Tert-Butyl 6-Benzyloctahydropyrrolo[3,4-D]Azepine-2(1H)-Carboxylate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS236406-44-3
- Purity/Analytical Methods: >99.0%
236406-44-3 / tert-butyl (3aR,8aS)-6-benzyl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylate
Basic Information
CAS
236406-44-3
Multi CAS
No
Molecular Formula
C20H30N2O2
Molecular Weight
330.500000
Exact Mass
330.230728
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCN(CC[C@H]2C1)CC3=CC=CC=C3
InChI
InChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-14-17-9-11-21(12-10-18(17)15-22)13-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3/t17-,18+
InChIKey
NFCCHLCFZOMAIC-HDICACEKSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
95.74
TPSA
32.78
LogP / Solubility
WLOGP
3.77
MLOGP
3.33
XLogP3
3.4
Consensus LogP
3.5
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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