![CAS 23500-15-4 (2S)-1-[2-Methylpropanoyl]-pyrrolidine-2-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92605022.gif)
CAS RN: 23500-15-4
(2S)-1-[2-Methylpropanoyl]-pyrrolidine-2-carboxylic Acid
- Product code: SSC-113553
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 | Shanghai | Inquiry |
23500-15-4 / (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
Basic Information
CAS
23500-15-4
Multi CAS
No
Molecular Formula
C9H15NO3
Molecular Weight
185.220000
Exact Mass
185.105193
SMILES
CC(C)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C9H15NO3/c1-6(2)8(11)10-5-3-4-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKey
WKQUFVTUGGLNNO-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.21
TPSA
57.61
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
