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CAS 885031-86-7 Spiro[piperidine-4,3′-[3H]pyrrolo[2,3-b]pyridine]-1-carboxylic acid, 1′,2′-dihydro-2′-oxo-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 885031-86-7

Spiro[piperidine-4,3′-[3H]pyrrolo[2,3-b]pyridine]-1-carboxylic acid, 1′,2′-dihydro-2′-oxo-, 1,1-diMethylethyl ester

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260516 100mg In stock Shanghai Inquiry
Batchno.20250120 1g In stock Shanghai Inquiry
Batchno.20251104 250mg In stock Shanghai Inquiry
  • Product code: SSC-199218
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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: 0.25g
  • Available purity: ＞97%
  • 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 885031-86-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

885031-86-7 / tert-butyl 2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxylate

Standard CAS: 885031-86-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885031-86-7
Multi CAS
Yes
Molecular Formula
C16H21N3O3
Molecular Weight
303.360000
Exact Mass
303.158292
InChI
InChI=1S/C16H21N3O3/c1-15(2,3)22-14(21)19-9-6-16(7-10-19)11-5-4-8-17-12(11)18-13(16)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,18,20)
InChIKey
ZEJLWODBJNBBKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.59
TPSA
71.53

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
1.3
Consensus LogP
1.88
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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