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CAS 1284243-44-2 tert-Butyl 4-(4-fluorophenyl)-3-oxopiperazine-1-carboxylate molecular structure lightbox
CAS RN: 1284243-44-2

tert-Butyl 4-(4-fluorophenyl)-3-oxopiperazine-1-carboxylate

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  • Product code: starshine_CAS1284243-44-2
  • Purity/Analytical Methods: >99.0%
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1284243-44-2 / tert-butyl 4-(4-fluorophenyl)-3-oxopiperazine-1-carboxylate

Standard CAS: 1284243-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1284243-44-2
Multi CAS
No
Molecular Formula
C15H19FN2O3
Molecular Weight
294.320000
Exact Mass
294.137971
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)C1)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H19FN2O3/c1-15(2,3)21-14(20)17-8-9-18(13(19)10-17)12-6-4-11(16)5-7-12/h4-7H,8-10H2,1-3H3
InChIKey
YWLGMXONVCDCBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.56
TPSA
49.85

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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