![CAS 2007916-06-3 (R)-4-(TERT-BUTOXYCARBONYL)-4-AZASPIRO[2.4]HEPTANE-5-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2007916-06-3.png)
CAS RN: 2007916-06-3
(R)-4-(TERT-BUTOXYCARBONYL)-4-AZASPIRO[2.4]HEPTANE-5-CARBOXYLIC ACID
- Product code: SSC-094676
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: 0.1g, 0.25g, 1g
- Available purity: >97%
- 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.
2007916-06-3 / (5R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid
Basic Information
CAS
2007916-06-3
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CC(C)(C)OC(=O)N1[C@H](CCC12CC2)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8(9(14)15)4-5-12(13)6-7-12/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKey
SXXIDOHJYDGJJV-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.7
TPSA
66.84
LogP / Solubility
WLOGP
2
MLOGP
1.77
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.77
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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