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CAS 138871-58-6 (S)-tert-butyl 2-((tert-butyldiphenylsilyloxy)Methyl)-5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate molecular structure lightbox
CAS RN: 138871-58-6

(S)-tert-butyl 2-((tert-butyldiphenylsilyloxy)Methyl)-5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260513 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS138871-58-6
  • Purity/Analytical Methods: >99.0%
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138871-58-6 / tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate

Standard CAS: 138871-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138871-58-6
Multi CAS
No
Molecular Formula
C26H33NO4Si
Molecular Weight
451.600000
Exact Mass
451.217885
SMILES
CC(C)(C)OC(=O)N1[C@@H](C=CC1=O)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI
InChI=1S/C26H33NO4Si/c1-25(2,3)31-24(29)27-20(17-18-23(27)28)19-30-32(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3/t20-/m0/s1
InChIKey
MCSURGVHGROPIV-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
129.58
TPSA
55.84

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
4.27
Consensus LogP
4.11
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

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

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