![CAS 1197815-67-0 tert-butyl 2′-tert-butyl-7′-oxo-6′,7′-dihydro-2’H-spiro[piperidine-4,5′-pyrano[3,2-c]pyrazole]-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82574691.gif)
CAS RN: 1197815-67-0
tert-butyl 2′-tert-butyl-7′-oxo-6′,7′-dihydro-2’H-spiro[piperidine-4,5′-pyrano[3,2-c]pyrazole]-1-carboxylate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1197815-67-0
- Purity/Analytical Methods: >99.0%
1197815-67-0 / tert-butyl 2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
tert-Butyl 2'-(tert-butyl)-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-1-carboxylate | tert-butyl 2'-tert-butyl-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-1-carboxylate | MFCD17926162
Basic Information
CAS
1197815-67-0
Multi CAS
No
Molecular Formula
C19H29N3O4
Molecular Weight
363.500000
Exact Mass
363.215806
SMILES
CC(C)(C)N1C=C2C(=N1)C(=O)CC3(O2)CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H29N3O4/c1-17(2,3)22-12-14-15(20-22)13(23)11-19(25-14)7-9-21(10-8-19)16(24)26-18(4,5)6/h12H,7-11H2,1-6H3
InChIKey
STYHVZAIQGWLLX-UHFFFAOYSA-N
Synonyms
tert-Butyl 2'-(tert-butyl)-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-1-carboxylate
tert-butyl 2'-tert-butyl-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazole]-1-carboxylate
MFCD17926162
tert-butyl 2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
C19H29N3O4
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
96.57
TPSA
73.66
LogP / Solubility
WLOGP
3.37
MLOGP
2.99
XLogP3
2.2
Consensus LogP
2.85
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-2.54
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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