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CAS 1105662-95-0 2,5-Diazaspiro[3.5]nonane-2-carboxylic acid, 6,8-dioxo-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1105662-95-0

2,5-Diazaspiro[3.5]nonane-2-carboxylic acid, 6,8-dioxo-, 1,1-diMethylethyl ester

  • Product code: SSC-011595
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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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1105662-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1105662-95-0 / tert-butyl 6,8-dioxo-2,5-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 6,8-dioxo-2,5-diazaspiro[3.5]nonane-2-carboxylate | 2,5-Diazaspiro[3.5]nonane-2-carboxylic acid, 6,8-dioxo-, 1,1-dimethylethyl ester | MFCD13184432

Standard CAS: 1105662-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105662-95-0
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(=O)CC(=O)N2
InChI
InChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-6-12(7-14)5-8(15)4-9(16)13-12/h4-7H2,1-3H3,(H,13,16)
InChIKey
NTNPOQXSCYQLOP-UHFFFAOYSA-N
Synonyms
tert-butyl 6,8-dioxo-2,5-diazaspiro[3.5]nonane-2-carboxylate 2,5-Diazaspiro[3.5]nonane-2-carboxylic acid, 6,8-dioxo-, 1,1-dimethylethyl ester MFCD13184432 SCHEMBL424614 NTNPOQXSCYQLOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.92
TPSA
75.71

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
XLogP3
-0.3
Consensus LogP
0.19
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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