![CAS 1128137-43-8 tert-Butyl 5-methoxy-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1128137-43-8.gif)
CAS RN: 1128137-43-8
tert-Butyl 5-methoxy-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylate
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251129 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1128137-43-8
- Purity/Analytical Methods: >99.0%
1128137-43-8 / tert-butyl 5-methoxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
tert-Butyl 5-methoxyspiro[indoline-3,4'-piperidine]-1'-carboxylate | Spiro[3h-indole-3,4'-piperidine]-1'-carboxylic acid, 1,2-dihydro-5-methoxy-, 1,1-dimethylethyl ester | tert-Butyl 5-methoxy-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
1128137-43-8
Multi CAS
No
Molecular Formula
C18H26N2O3
Molecular Weight
318.400000
Exact Mass
318.194343
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CNC3=C2C=C(C=C3)OC
InChI
InChI=1S/C18H26N2O3/c1-17(2,3)23-16(21)20-9-7-18(8-10-20)12-19-15-6-5-13(22-4)11-14(15)18/h5-6,11,19H,7-10,12H2,1-4H3
InChIKey
IKLZRTSCLIGAJJ-UHFFFAOYSA-N
Synonyms
tert-Butyl 5-methoxyspiro[indoline-3,4'-piperidine]-1'-carboxylate
Spiro[3h-indole-3,4'-piperidine]-1'-carboxylic acid, 1,2-dihydro-5-methoxy-, 1,1-dimethylethyl ester
tert-Butyl 5-methoxy-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
MFCD19704280
tert-butyl 5-methoxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.2
TPSA
50.8
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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