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CAS 163439-83-6 N-Cbz-(3R,4R)-dihydroxypyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 163439-83-6

N-Cbz-(3R,4R)-dihydroxypyrrolidine-1-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260628 1g / 5g / 10g Confirm by inquiry Shanghai 3-5 business days Inquiry
  • Product code: starshine_CAS163439-83-6
  • Purity/Analytical Methods: >99.0%
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163439-83-6 / benzyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

Standard CAS: 163439-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163439-83-6
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
C1[C@H]([C@@H](CN1C(=O)OCC2=CC=CC=C2)O)O
InChI
InChI=1S/C12H15NO4/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-,11-/m1/s1
InChIKey
OSDPRBVIIIGHPO-GHMZBOCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.21
TPSA
70

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
XLogP3
0.2
Consensus LogP
0.29
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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