CAS RN: 1228631-45-5
Ethyl 1-Boc-3-fluoropiperidine-3-carboxylate
- Product code: SSC-026488
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1228631-45-5 / 1-O-tert-butyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
Basic Information
CAS
1228631-45-5
Multi CAS
No
Molecular Formula
C13H22FNO4
Molecular Weight
275.320000
Exact Mass
275.153286
SMILES
CCOC(=O)C1(CCCN(C1)C(=O)OC(C)(C)C)F
InChI
InChI=1S/C13H22FNO4/c1-5-18-10(16)13(14)7-6-8-15(9-13)11(17)19-12(2,3)4/h5-9H2,1-4H3
InChIKey
QODPJSPWRVJNDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.51
TPSA
55.84
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.77
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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