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CAS 1403766-93-7 Ethyl 1-(Boc-amino)-3-fluorocyclobutanecarboxylate molecular structure lightbox
CAS RN: 1403766-93-7

Ethyl 1-(Boc-amino)-3-fluorocyclobutanecarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1403766-93-7
  • Purity/Analytical Methods: >99.0%
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1403766-93-7 / propan-2-yl 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

Standard CAS: 1403766-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403766-93-7
Multi CAS
No
Molecular Formula
C13H22FNO4
Molecular Weight
275.320000
Exact Mass
275.153286
SMILES
CC(C)OC(=O)C1(CC(C1)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H22FNO4/c1-8(2)18-10(16)13(6-9(14)7-13)15-11(17)19-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,17)
InChIKey
KMSGPBYUNPVFDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.46
TPSA
64.63

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.74

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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