![CAS 1031927-12-4 tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1031927-12-4.gif)
CAS RN: 1031927-12-4
tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250814 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1031927-12-4
- Purity/Analytical Methods: >99.0%
1031927-12-4 / tert-butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate | MFCD09998742 | 9-Boc-2-Oxo-1,9-diazaspiro[5.5]undecane
Basic Information
CAS
1031927-12-4
Multi CAS
No
Molecular Formula
C14H24N2O3
Molecular Weight
268.350000
Exact Mass
268.178693
SMILES
CC(C)(C)OC(=O)N1CCC2(CCCC(=O)N2)CC1
InChI
InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-9-7-14(8-10-16)6-4-5-11(17)15-14/h4-10H2,1-3H3,(H,15,17)
InChIKey
DMVDIODCUUAZDO-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
MFCD09998742
9-Boc-2-Oxo-1,9-diazaspiro[5.5]undecane
2-Oxo-1,9-diaza-spiro[5.5]undecane-9-carboxylic acid tert-butyl ester
2-Oxo-1,9-diazaspiro[5.5]undecane, N9-BOC protected
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.77
TPSA
58.64
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
1.2
Consensus LogP
1.69
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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