CAS RN: 1823389-65-6
TERT-BUTYL 4,4-DIFLUORO-2-(HYDROXYMETHYL)-2-METHYLPYRROLIDINE-1-CARBOXYLATE
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- Product code: starshine_CAS1823389-65-6
- Purity/Analytical Methods: >99.0%
1823389-65-6 / tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
Basic Information
CAS
1823389-65-6
Multi CAS
No
Molecular Formula
C11H19F2NO3
Molecular Weight
251.270000
Exact Mass
251.133300
SMILES
CC1(CC(CN1C(=O)OC(C)(C)C)(F)F)CO
InChI
InChI=1S/C11H19F2NO3/c1-9(2,3)17-8(16)14-6-11(12,13)5-10(14,4)7-15/h15H,5-7H2,1-4H3
InChIKey
QNMWEMLYJCKYCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.99
TPSA
49.77
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
1.5
Consensus LogP
1.76
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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