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CAS 1158750-91-4 tert-Butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate molecular structure lightbox
CAS RN: 1158750-91-4

tert-Butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-015642
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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 1158750-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1158750-91-4 / tert-butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

tert-Butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate | DTXSID30745331 | tert-butyl 3-oxo-2,7-diazaspiro(4.5)decane-7-carboxylate

Standard CAS: 1158750-91-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158750-91-4
Multi CAS
Yes
Molecular Formula
C13H22N2O3
Molecular Weight
254.330000
Exact Mass
254.163043
SMILES
CC(C)(C)OC(=O)N1CCCC2(C1)CC(=O)NC2
InChI
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-6-4-5-13(9-15)7-10(16)14-8-13/h4-9H2,1-3H3,(H,14,16)
InChIKey
TXCCTNIYGSOUBI-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate DTXSID30745331 tert-butyl 3-oxo-2,7-diazaspiro(4.5)decane-7-carboxylate RefChem:893438 DTXCID70696075

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.1
TPSA
58.64

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
0.7
Consensus LogP
1.19
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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