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CAS RN: 1415740-83-8
N-Boc-2-methyl-1,4-piperidinedicarboxylic Acid Methyl Ester
- Product code: SSC-051924
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: 0.1g, 0.25g, 1g
- Available purity: >97%
- 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.
1415740-83-8 / 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate
Basic Information
CAS
1415740-83-8
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC1CC(CCN1C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C13H23NO4/c1-9-8-10(11(15)17-5)6-7-14(9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKey
MVHJLPVFTFKCGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
67.14
TPSA
55.84
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.9
Consensus LogP
2.01
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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