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CAS 478698-30-5 1-tert-butyl 2-methyl (2S)-3,3-dimethyl-4-oxopyrrolidine-1,2-dicarboxylate molecular structure lightbox
CAS RN: 478698-30-5

1-tert-butyl 2-methyl (2S)-3,3-dimethyl-4-oxopyrrolidine-1,2-dicarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS478698-30-5
  • Purity/Analytical Methods: >99.0%
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478698-30-5 / 1-O-tert-butyl 2-O-methyl (2S)-3,3-dimethyl-4-oxopyrrolidine-1,2-dicarboxylate

Standard CAS: 478698-30-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
478698-30-5
Multi CAS
Yes
Molecular Formula
C13H21NO5
Molecular Weight
271.310000
Exact Mass
271.141973
InChI
InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-7-8(15)13(4,5)9(14)10(16)18-6/h9H,7H2,1-6H3/t9-/m1/s1
InChIKey
YBHLDAHDAOFWGW-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
67.53
TPSA
72.91

LogP / Solubility

WLOGP
1.37
MLOGP
1.22
XLogP3
1.5
Consensus LogP
1.36
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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