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CAS 1255666-42-2 tert-butyl 2-(aminomethyl)-5,5-difluoropiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1255666-42-2

tert-butyl 2-(aminomethyl)-5,5-difluoropiperidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1255666-42-2
  • Purity/Analytical Methods: >99.0%
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1255666-42-2 / tert-butyl 2-(aminomethyl)-5,5-difluoropiperidine-1-carboxylate

Standard CAS: 1255666-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255666-42-2
Multi CAS
No
Molecular Formula
C11H20F2N2O2
Molecular Weight
250.290000
Exact Mass
250.149284
SMILES
CC(C)(C)OC(=O)N1CC(CCC1CN)(F)F
InChI
InChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-7-11(12,13)5-4-8(15)6-14/h8H,4-7,14H2,1-3H3
InChIKey
MUTWMGXYRJTIHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.96
TPSA
55.56

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.4
Consensus LogP
1.71
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-2.84

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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