CAS RN: 1093066-74-0
tert-Butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1093066-74-0
- Purity/Analytical Methods: >99.0%
1093066-74-0 / tert-butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
tert-Butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate | MFCD18072966 | SCHEMBL993941
Basic Information
CAS
1093066-74-0
Multi CAS
No
Molecular Formula
C13H22F2N2O2
Molecular Weight
276.320000
Exact Mass
276.164934
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2CC(C2)(F)F
InChI
InChI=1S/C13H22F2N2O2/c1-12(2,3)19-11(18)16-6-4-10(5-7-16)17-8-13(14,15)9-17/h10H,4-9H2,1-3H3
InChIKey
RIGPUFYOEHVLIA-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
MFCD18072966
SCHEMBL993941
DTXSID70732487
tert-Butyl4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.35
TPSA
32.78
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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