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CAS 130830-60-3 (2R,4R)-4-(Toluene-4-sulfonyloxy)-1-[benzyloxycarbonyl]-pyrrolidine-2-ethylcarboxylate molecular structure lightbox
CAS RN: 130830-60-3

(2R,4R)-4-(Toluene-4-sulfonyloxy)-1-[benzyloxycarbonyl]-pyrrolidine-2-ethylcarboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: LINR929300
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130830-60-3 / 1-O-benzyl 2-O-ethyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

Standard CAS: 130830-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130830-60-3
Multi CAS
No
Molecular Formula
C22H25NO7S
Molecular Weight
447.500000
Exact Mass
447.135173
SMILES
CCOC(=O)[C@H]1C[C@H](CN1C(=O)OCC2=CC=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H25NO7S/c1-3-28-21(24)20-13-18(30-31(26,27)19-11-9-16(2)10-12-19)14-23(20)22(25)29-15-17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3/t18-,20-/m1/s1
InChIKey
VJWIBONSIXXNGR-UYAOXDASSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
111.61
TPSA
99.21

LogP / Solubility

WLOGP
3.04
MLOGP
2.71
XLogP3
3.5
Consensus LogP
3.08
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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