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CAS 1365887-44-0 1-tert-butyl 3-methyl 5-methylpiperidine-1,3-dicarboxylate molecular structure lightbox
CAS RN: 1365887-44-0

1-tert-butyl 3-methyl 5-methylpiperidine-1,3-dicarboxylate

  • Product code: SSC-045609
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1365887-44-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1365887-44-0 / 1-O-tert-butyl 3-O-methyl 5-methylpiperidine-1,3-dicarboxylate

Standard CAS: 1365887-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1365887-44-0
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC1CC(CN(C1)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C13H23NO4/c1-9-6-10(11(15)17-5)8-14(7-9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKey
VNLLBTSMSLITGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
67.09
TPSA
55.84

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-2.83

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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