![CAS 1043384-94-6 3,9-Diazaspiro[5.5]undecane-3-carboxylic acid, 8,10-dioxo-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1043384-94-6.gif)
CAS RN: 1043384-94-6
3,9-Diazaspiro[5.5]undecane-3-carboxylic acid, 8,10-dioxo-, 1,1-dimethylethyl ester
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS1043384-94-6
- Purity/Analytical Methods: >99.0%
1043384-94-6 / tert-butyl 2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
TERT-BUTYL 8,10-DIOXO-3,9-DIAZASPIRO[5.5]UNDECANE-3-CARBOXYLATE | tert-butyl 2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxylate | 3,9-DIAZASPIRO[5.5]UNDECANE-3-CARBOXYLIC ACID, 8,10-DIOXO-, 1,1-DIMETHYLETHYL ESTER
Basic Information
CAS
1043384-94-6
Multi CAS
No
Molecular Formula
C14H22N2O4
Molecular Weight
282.340000
Exact Mass
282.157957
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NC(=O)C2
InChI
InChI=1S/C14H22N2O4/c1-13(2,3)20-12(19)16-6-4-14(5-7-16)8-10(17)15-11(18)9-14/h4-9H2,1-3H3,(H,15,17,18)
InChIKey
JLCQPFIUJZLSKU-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 8,10-DIOXO-3,9-DIAZASPIRO[5.5]UNDECANE-3-CARBOXYLATE
tert-butyl 2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
3,9-DIAZASPIRO[5.5]UNDECANE-3-CARBOXYLIC ACID, 8,10-DIOXO-, 1,1-DIMETHYLETHYL ESTER
MFCD11098195
SCHEMBL769732
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.86
TPSA
75.71
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
0.5
Consensus LogP
1.07
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately 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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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