CAS RN: 1052713-38-8
(3R,4R)-benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate(WXFC0382)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1052713-38-8
- Purity/Analytical Methods: >99.0%
1052713-38-8 / benzyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
MFCD28014011 | BENZYL (3R,4R)-3-((TERT-BUTOXYCARBONYL)AMINO)-4-FLUOROPIPERIDINE-1-CARBOXYLATE | benzyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
Basic Information
CAS
1052713-38-8
Multi CAS
Yes
Molecular Formula
C18H25FN2O4
Molecular Weight
352.400000
Exact Mass
352.179835
SMILES
CC(C)(C)OC(=O)N[C@@H]1CN(CC[C@H]1F)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H25FN2O4/c1-18(2,3)25-16(22)20-15-11-21(10-9-14(15)19)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
InChIKey
MVHJFTQWJQHIAL-HUUCEWRRSA-N
Synonyms
MFCD28014011
BENZYL (3R,4R)-3-((TERT-BUTOXYCARBONYL)AMINO)-4-FLUOROPIPERIDINE-1-CARBOXYLATE
benzyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
trans-racemic-(3R,4R)-Benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate
C18H25FN2O4
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.87
TPSA
67.87
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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