![CAS 1429200-16-7 tert-butyl hexahydro-6-oxopyrrolo[1,2-a]pyrazine-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429200-16-7.gif)
CAS RN: 1429200-16-7
tert-butyl hexahydro-6-oxopyrrolo[1,2-a]pyrazine-2(1H)-carboxylate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1429200-16-7
- Purity/Analytical Methods: >99.0%
1429200-16-7 / tert-butyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
Basic Information
CAS
1429200-16-7
Multi CAS
No
Molecular Formula
C12H20N2O3
Molecular Weight
240.300000
Exact Mass
240.147393
SMILES
CC(C)(C)OC(=O)N1CCN2C(C1)CCC2=O
InChI
InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)13-6-7-14-9(8-13)4-5-10(14)15/h9H,4-8H2,1-3H3
InChIKey
HHGDFOURWVOVPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.54
TPSA
49.85
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
0.5
Consensus LogP
0.94
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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