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CAS 1356338-81-2 1-(benzyloxycarbonyl)-5,5-difluoropiperidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1356338-81-2

1-(benzyloxycarbonyl)-5,5-difluoropiperidine-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1356338-81-2
  • Purity/Analytical Methods: >99.0%
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1356338-81-2 / 5,5-difluoro-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

Standard CAS: 1356338-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356338-81-2
Multi CAS
No
Molecular Formula
C14H15F2NO4
Molecular Weight
299.270000
Exact Mass
299.096914
SMILES
C1C(CN(CC1(F)F)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H15F2NO4/c15-14(16)6-11(12(18)19)7-17(9-14)13(20)21-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,19)
InChIKey
AICPFFSPPXEEKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.89
TPSA
66.84

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.87

Drug-likeness / Medicinal Chemistry

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

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