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CAS 1821811-10-2 benzyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1821811-10-2

benzyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate

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Batchno.20251031 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1821811-10-2
  • Purity/Analytical Methods: >99.0%
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1821811-10-2 / benzyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate

Standard CAS: 1821811-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821811-10-2
Multi CAS
No
Molecular Formula
C13H17FN2O2
Molecular Weight
252.280000
Exact Mass
252.127406
SMILES
C1CN(C[C@H]([C@@H]1N)F)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H17FN2O2/c14-11-8-16(7-6-12(11)15)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,15H2/t11-,12-/m1/s1
InChIKey
SYVUWEZGXXHYPH-VXGBXAGGSA-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
65.69
TPSA
55.56

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
1.3
Consensus LogP
1.5
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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