![CAS 1160247-29-9 tert-Butyl 6-broMo-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160247-29-9.gif)
CAS RN: 1160247-29-9
tert-Butyl 6-broMo-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate
- Product code: SSC-016086
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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1160247-29-9 / tert-butyl 6-bromo-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
TERT-BUTYL 6-BROMO-2-OXOSPIRO[INDOLINE-3,4'-PIPERIDINE]-1'-CARBOXYLATE | tert-Butyl 6-bromo-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate | MFCD12198582
Basic Information
CAS
1160247-29-9
Multi CAS
Yes
Molecular Formula
C17H21BrN2O3
Molecular Weight
381.300000
Exact Mass
380.073560
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C=C(C=C3)Br)NC2=O
InChI
InChI=1S/C17H21BrN2O3/c1-16(2,3)23-15(22)20-8-6-17(7-9-20)12-5-4-11(18)10-13(12)19-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKey
KGKMSPVLZVMPBX-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 6-BROMO-2-OXOSPIRO[INDOLINE-3,4'-PIPERIDINE]-1'-CARBOXYLATE
tert-Butyl 6-bromo-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
MFCD12198582
tert-butyl 6-bromo-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Spiro[3H-indole-3,4'-piperidine]-1'-carboxylic acid, 6-bromo-1,2-dihydro-2-oxo-, 1,1-dimethylethyl ester
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.49
TPSA
58.64
LogP / Solubility
WLOGP
3.67
MLOGP
3.25
XLogP3
2.7
Consensus LogP
3.21
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-2.44
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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