![CAS 2173991-65-4 tert-butyl N-{2-azaspiro[3.3]heptan-6-yl}-N-methylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173991-65-4.png)
CAS RN: 2173991-65-4
tert-butyl N-{2-azaspiro[3.3]heptan-6-yl}-N-methylcarbamate
- Product code: SSC-104919
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2173991-65-4 / tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)-N-methylcarbamate;oxalic acid
Basic Information
CAS
2173991-65-4
Multi CAS
No
Molecular Formula
C14H24N2O6
Molecular Weight
316.350000
Exact Mass
316.163436
SMILES
CC(C)(C)OC(=O)N(C)C1CC2(C1)CNC2.C(=O)(C(=O)O)O
InChI
InChI=1S/C12H22N2O2.C2H2O4/c1-11(2,3)16-10(15)14(4)9-5-12(6-9)7-13-8-12;3-1(4)2(5)6/h9,13H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKey
RSHZILLHUIRCLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
77.59
TPSA
116.17
LogP / Solubility
WLOGP
0.76
MLOGP
0.68
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
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
3.5
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