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CAS 616875-89-9 Tert-Butyl 3-(2-Cyanoethyl)-4-Oxopiperidine-1-Carboxylate molecular structure lightbox
CAS RN: 616875-89-9

Tert-Butyl 3-(2-Cyanoethyl)-4-Oxopiperidine-1-Carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250821 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS616875-89-9
  • Purity/Analytical Methods: >99.0%
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616875-89-9 / tert-butyl 3-(2-cyanoethyl)-4-oxopiperidine-1-carboxylate

Standard CAS: 616875-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
616875-89-9
Multi CAS
No
Molecular Formula
C13H20N2O3
Molecular Weight
252.310000
Exact Mass
252.147393
InChI
InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-6-11(16)10(9-15)5-4-7-14/h10H,4-6,8-9H2,1-3H3
InChIKey
HWRUOYPXTIUDPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.77
TPSA
70.4

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
0.6
Consensus LogP
1.53
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.76

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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