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CAS 1334416-25-9 1-tert-butyl 4-ethyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate(isomer B) molecular structure lightbox
CAS RN: 1334416-25-9

1-tert-butyl 4-ethyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate(isomer B)

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Batchno.20250228 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1334416-25-9
  • Purity/Analytical Methods: >99.0%
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1334416-25-9 / 1-O-tert-butyl 4-O-ethyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate

Standard CAS: 1334416-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334416-25-9
Multi CAS
No
Molecular Formula
C14H24FNO4
Molecular Weight
289.340000
Exact Mass
289.168936
SMILES
CCOC(=O)C1(CCN(CC1F)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H24FNO4/c1-6-19-11(17)14(5)7-8-16(9-10(14)15)12(18)20-13(2,3)4/h10H,6-9H2,1-5H3
InChIKey
DITQMOAOUPYMFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
72.06
TPSA
55.84

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.69

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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