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CAS 159299-93-1 4-Oxo-1,3-piperidinedicarboxylic acid 1-benzyl ester 3-methyl ester molecular structure lightbox
CAS RN: 159299-93-1

4-Oxo-1,3-piperidinedicarboxylic acid 1-benzyl ester 3-methyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260327 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS159299-93-1
  • Purity/Analytical Methods: >99.0%
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159299-93-1 / 1-O-benzyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate

Standard CAS: 159299-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159299-93-1
Multi CAS
No
Molecular Formula
C15H17NO5
Molecular Weight
291.300000
Exact Mass
291.110673
SMILES
COC(=O)C1CN(CCC1=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H17NO5/c1-20-14(18)12-9-16(8-7-13(12)17)15(19)21-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey
IMXBDLLIOVQVIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
73.33
TPSA
72.91

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.2
Consensus LogP
1.27
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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