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CAS 1273566-11-2 Racemic-(3R,3aS,6aS)-5-(tert-butoxycarbonyl)hexahydro-2H-furo[2,3-c]pyrrole-3-carboxylic acid molecular structure lightbox
CAS RN: 1273566-11-2

Racemic-(3R,3aS,6aS)-5-(tert-butoxycarbonyl)hexahydro-2H-furo[2,3-c]pyrrole-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250120 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1273566-11-2
  • Purity/Analytical Methods: >99.0%
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1273566-11-2 / (3R,3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxylic acid

Standard CAS: 1273566-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1273566-11-2
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OC[C@@H]2C(=O)O
InChI
InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-4-7-8(10(14)15)6-17-9(7)5-13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m1/s1
InChIKey
ZMNHADCKOZUFOT-HRDYMLBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.16
TPSA
76.07

LogP / Solubility

WLOGP
0.95
MLOGP
0.85
XLogP3
0.4
Consensus LogP
0.73
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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