CAS RN: 1279038-36-6
(2R,4R)-Methyl 4-((tert-butoxycarbonyl)aMino)pyrrolidine-2-carboxylate hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260214 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1279038-36-6
- Purity/Analytical Methods: >99.0%
1279038-36-6 / methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate;hydrochloride
Basic Information
CAS
1279038-36-6
Multi CAS
No
Molecular Formula
C11H21ClN2O4
Molecular Weight
280.750000
Exact Mass
280.118985
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](NC1)C(=O)OC.Cl
InChI
InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-7-5-8(12-6-7)9(14)16-4;/h7-8,12H,5-6H2,1-4H3,(H,13,15);1H/t7-,8-;/m1./s1
InChIKey
KJYYJRIAHJXTNC-SCLLHFNJSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.83
TPSA
76.66
LogP / Solubility
WLOGP
0.84
MLOGP
0.75
XLogP3
0.84
Consensus LogP
0.81
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84
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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