CAS RN: 1286768-92-0
(R)-1-(tert-Butoxycarbonyl)aziridine-2-carboxylic acid
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1286768-92-0
- Purity/Analytical Methods: >99.0%
1286768-92-0 / (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
Basic Information
CAS
1286768-92-0
Multi CAS
No
Molecular Formula
C8H13NO4
Molecular Weight
187.190000
Exact Mass
187.084458
SMILES
CC(C)(C)OC(=O)N1C[C@@H]1C(=O)O
InChI
InChI=1S/C8H13NO4/c1-8(2,3)13-7(12)9-4-5(9)6(10)11/h5H,4H2,1-3H3,(H,10,11)
InChIKey
IMJKDYRGASHUBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.36
TPSA
66.61
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.5
Consensus LogP
0.6
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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