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CAS 1211586-79-6 2-(1-(tert-butoxycarbonyl)-4-fluoropiperidin-4-yl)acetic acid molecular structure lightbox
CAS RN: 1211586-79-6

2-(1-(tert-butoxycarbonyl)-4-fluoropiperidin-4-yl)acetic acid

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Batchno.20250805 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1211586-79-6
  • Purity/Analytical Methods: >99.0%
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1211586-79-6 / 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-(1-(tert-butoxycarbonyl)-4-fluoropiperidin-4-yl)acetic acid | 2-{1-[(tert-butoxy)carbonyl]-4-fluoropiperidin-4-yl}acetic acid | 1-[(1,1-Dimethylethoxy)carbonyl]-4-fluoro-4-piperidineacetic acid

Standard CAS: 1211586-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211586-79-6
Multi CAS
No
Molecular Formula
C12H20FNO4
Molecular Weight
261.290000
Exact Mass
261.137636
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CC(=O)O)F
InChI
InChI=1S/C12H20FNO4/c1-11(2,3)18-10(17)14-6-4-12(13,5-7-14)8-9(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKey
KBXILUXYVUTCNN-UHFFFAOYSA-N
Synonyms
2-(1-(tert-butoxycarbonyl)-4-fluoropiperidin-4-yl)acetic acid 2-{1-[(tert-butoxy)carbonyl]-4-fluoropiperidin-4-yl}acetic acid 1-[(1,1-Dimethylethoxy)carbonyl]-4-fluoro-4-piperidineacetic acid 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid SCHEMBL20658557

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.13
TPSA
66.84

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.3
Consensus LogP
1.81
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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