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CAS 1167055-93-7 tert-Butyl spiro[indole-3,4′-piperidine]-1′-carboxylate molecular structure lightbox
CAS RN: 1167055-93-7

tert-Butyl spiro[indole-3,4′-piperidine]-1′-carboxylate

  • Product code: SSC-016644
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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 1167055-93-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1167055-93-7 / tert-butyl spiro[indole-3,4'-piperidine]-1'-carboxylate

tert-Butyl spiro[indole-3,4'-piperidine]-1'-carboxylate | Spiro[3H-indole-3,4'-piperidine]-1'-carboxylic acid, 1,1-dimethylethyl ester | SCHEMBL4270946

Standard CAS: 1167055-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167055-93-7
Multi CAS
No
Molecular Formula
C17H22N2O2
Molecular Weight
286.370000
Exact Mass
286.168128
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C=NC3=CC=CC=C23
InChI
InChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)19-10-8-17(9-11-19)12-18-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKey
PFBAHEULGWNDNK-UHFFFAOYSA-N
Synonyms
tert-Butyl spiro[indole-3,4'-piperidine]-1'-carboxylate Spiro[3H-indole-3,4'-piperidine]-1'-carboxylic acid, 1,1-dimethylethyl ester SCHEMBL4270946 SCHEMBL4270950 MFCD12405072

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
83.31
TPSA
41.9

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
2.3
Consensus LogP
3.07
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly 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)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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