![CAS 1774896-53-5 tert-Butyl N-spiro[2.4]heptan-1-ylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1774896-53-5.gif)
CAS RN: 1774896-53-5
tert-Butyl N-spiro[2.4]heptan-1-ylcarbamate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250710 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1774896-53-5
- Purity/Analytical Methods: >99.0%
1774896-53-5 / tert-butyl N-spiro[2.4]heptan-2-ylcarbamate
Basic Information
CAS
1774896-53-5
Multi CAS
No
Molecular Formula
C12H21NO2
Molecular Weight
211.300000
Exact Mass
211.157229
SMILES
CC(C)(C)OC(=O)NC1CC12CCCC2
InChI
InChI=1S/C12H21NO2/c1-11(2,3)15-10(14)13-9-8-12(9)6-4-5-7-12/h9H,4-8H2,1-3H3,(H,13,14)
InChIKey
BTWUZYAVGRDITF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.68
TPSA
38.33
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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