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CAS 1233960-11-6 (3S,4S)-tert-butyl 3-hydroxy-4-(MethylaMino)pyrrolidine-1-carboxylate (S)-2-hydroxysuccinate molecular structure lightbox
CAS RN: 1233960-11-6

(3S,4S)-tert-butyl 3-hydroxy-4-(MethylaMino)pyrrolidine-1-carboxylate (S)-2-hydroxysuccinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1233960-11-6
  • Purity/Analytical Methods: >99.0%
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1233960-11-6 / tert-butyl (3S,4S)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate;(2S)-2-hydroxybutanedioic acid

Standard CAS: 1233960-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233960-11-6
Multi CAS
No
Molecular Formula
C14H26N2O8
Molecular Weight
350.360000
Exact Mass
350.168916
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)O)NC.C([C@@H](C(=O)O)O)C(=O)O
InChI
InChI=1S/C10H20N2O3.C4H6O5/c1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12;5-2(4(8)9)1-3(6)7/h7-8,11,13H,5-6H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t7-,8-;2-/m00/s1
InChIKey
MDURHKNWZPCDCD-PFLPYVMUSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
82.56
TPSA
156.63

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.78
XLogP3
-0.91
Consensus LogP
-0.87
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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