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CAS 1121057-53-1 3-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxylic acid1,1-dimethylethylester molecular structure lightbox
CAS RN: 1121057-53-1

3-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxylic acid1,1-dimethylethylester

  • Product code: SSC-012599
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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: 1g
  • 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 1121057-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1121057-53-1 / tert-butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate

tert-Butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate | 1-Boc-3-(3-Methyl-1,2,4-oxadiazol-5-yl)pyrrolidine | SCHEMBL661532

Standard CAS: 1121057-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121057-53-1
Multi CAS
No
Molecular Formula
C12H19N3O3
Molecular Weight
253.300000
Exact Mass
253.142641
SMILES
CC1=NOC(=N1)C2CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H19N3O3/c1-8-13-10(18-14-8)9-5-6-15(7-9)11(16)17-12(2,3)4/h9H,5-7H2,1-4H3
InChIKey
JCOXIBYCDBFXNL-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate 1-Boc-3-(3-Methyl-1,2,4-oxadiazol-5-yl)pyrrolidine SCHEMBL661532 JCOXIBYCDBFXNL-UHFFFAOYSA-N MFCD11616050

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
64.2
TPSA
68.46

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.85
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.77

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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