![CAS 1713163-29-1 tert-Butyl 1-[(benzyloxy)carbonyl]amino-5-azaspiro[2.4]heptane-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1713163-29-1.gif)
CAS RN: 1713163-29-1
tert-Butyl 1-[(benzyloxy)carbonyl]amino-5-azaspiro[2.4]heptane-5-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260116 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1713163-29-1
- Purity/Analytical Methods: >99.0%
1713163-29-1 / tert-butyl 2-(phenylmethoxycarbonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
Basic Information
CAS
1713163-29-1
Multi CAS
No
Molecular Formula
C19H26N2O4
Molecular Weight
346.400000
Exact Mass
346.189257
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CC2NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-10-9-19(13-21)11-15(19)20-16(22)24-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,22)
InChIKey
VACVJJYUNIUHBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.02
TPSA
67.87
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
2.8
Consensus LogP
3.01
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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