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CAS RN: 1893340-47-0
BENZYL (S)-3-FLUORO-3-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1893340-47-0
- Purity/Analytical Methods: >99.0%
1893340-47-0 / benzyl (3S)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
Basic Information
CAS
1893340-47-0
Multi CAS
No
Molecular Formula
C13H16FNO3
Molecular Weight
253.270000
Exact Mass
253.111422
SMILES
C1CN(C[C@@]1(CO)F)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16FNO3/c14-13(10-16)6-7-15(9-13)12(17)18-8-11-4-2-1-3-5-11/h1-5,16H,6-10H2/t13-/m0/s1
InChIKey
MDSGTKLDIYJRNX-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.74
TPSA
49.77
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.52
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-3.04
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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