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CAS 1217977-11-1 (R)-1-Cbz-3-(aMinoMethyl)piperidine molecular structure lightbox
CAS RN: 1217977-11-1

(R)-1-Cbz-3-(aMinoMethyl)piperidine

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Batchno.20251213 1g Out of stock Inquiry
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  • Product code: starshine_CAS1217977-11-1
  • Purity/Analytical Methods: >99.0%
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1217977-11-1 / benzyl (3R)-3-(aminomethyl)piperidine-1-carboxylate

Standard CAS: 1217977-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217977-11-1
Multi CAS
No
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
SMILES
C1C[C@@H](CN(C1)C(=O)OCC2=CC=CC=C2)CN
InChI
InChI=1S/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2/t13-/m1/s1
InChIKey
PAIJQGYSIGOWOF-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.98
TPSA
55.56

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
1.4
Consensus LogP
1.72
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

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