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CAS 180854-44-8 (S)-1-Boc-4-oxo-piperidin… molecular structure lightbox
CAS RN: 180854-44-8

(S)-1-Boc-4-oxo-piperidin…

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7 package records7 with current stock2 grade groups
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  • Product code: starshine_CAS180854-44-8
  • Purity/Analytical Methods: >99.0%
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180854-44-8 / 1-O-tert-butyl 2-O-ethyl (2S)-4-oxopiperidine-1,2-dicarboxylate

Standard CAS: 180854-44-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180854-44-8
Multi CAS
No
Molecular Formula
C13H21NO5
Molecular Weight
271.310000
Exact Mass
271.141973
SMILES
CCOC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21NO5/c1-5-18-11(16)10-8-9(15)6-7-14(10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3/t10-/m0/s1
InChIKey
YAVQLRUBKDCOCI-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
67.6
TPSA
72.91

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
0.9
Consensus LogP
1.25
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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