CAS RN: 1217622-63-3
R-1-CBZ-3-(BOC-AMINOMETHYL)-PYRROLIDINE
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.20250402 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1217622-63-3
- Purity/Analytical Methods: >99.0%
1217622-63-3 / benzyl (3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
Basic Information
CAS
1217622-63-3
Multi CAS
No
Molecular Formula
C18H26N2O4
Molecular Weight
334.400000
Exact Mass
334.189257
SMILES
CC(C)(C)OC(=O)NC[C@H]1CCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-16(21)19-11-15-9-10-20(12-15)17(22)23-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKey
XSSINUHYHRQZEB-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.54
TPSA
67.87
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
2.7
Consensus LogP
2.89
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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