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CAS 114676-91-4 (2S,4R)-1-tert-butyl2-methyl4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate(WX191960) molecular structure lightbox
CAS RN: 114676-91-4

(2S,4R)-1-tert-butyl2-methyl4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate(WX191960)

  • Product code: SSC-014382
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114676-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

114676-91-4 / 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

MFCD05662430 | (2S,4R)-1-tert-Butyl 2-methyl 4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate | 1-tert-Butyl 2-methyl (2s,4r)-4-{[tert-butyl(dimethyl)silyl]oxy}-1,2-pyrrolidinedicarboxylate

Standard CAS: 114676-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114676-91-4
Multi CAS
Yes
Molecular Formula
C17H33NO5Si
Molecular Weight
359.500000
Exact Mass
359.212800
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C17H33NO5Si/c1-16(2,3)22-15(20)18-11-12(10-13(18)14(19)21-7)23-24(8,9)17(4,5)6/h12-13H,10-11H2,1-9H3/t12-,13+/m1/s1
InChIKey
GDGVOGGJKRMIOF-OLZOCXBDSA-N
Synonyms
MFCD05662430 (2S,4R)-1-tert-Butyl 2-methyl 4-((tert-butyldimethylsilyl)oxy)pyrrolidine-1,2-dicarboxylate 1-tert-Butyl 2-methyl (2s,4r)-4-{[tert-butyl(dimethyl)silyl]oxy}-1,2-pyrrolidinedicarboxylate 1-TERT-BUTYL 2-METHYL (2S,4R)-4-[(TERT-BUTYLDIMETHYLSILYL)OXY]PYRROLIDINE-1,2-DICARBOXYLATE 1,2-pyrrolidinedicarboxylic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2s,4r)-

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
95.43
TPSA
65.07

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

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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