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CAS 1217781-62-8 (3R)-3-Aminopiperidine-1-carboxylic acid benzyl ester molecular structure lightbox
CAS RN: 1217781-62-8

(3R)-3-Aminopiperidine-1-carboxylic acid benzyl ester

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Batchno.20260104 100mg In stock Shanghai Inquiry
  • Product code: LINR905138
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1217781-62-8 / benzyl (3R)-3-aminopiperidine-1-carboxylate;hydrochloride

Standard CAS: 1217781-62-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217781-62-8
Multi CAS
No
Molecular Formula
C13H19ClN2O2
Molecular Weight
270.750000
Exact Mass
270.113506
SMILES
C1C[C@H](CN(C1)C(=O)OCC2=CC=CC=C2)N.Cl
InChI
InChI=1S/C13H18N2O2.ClH/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10,14H2;1H/t12-;/m1./s1
InChIKey
ODSBVOIXQVBLEU-UTONKHPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.66
TPSA
55.56

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.83

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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