![CAS 1251012-45-9 Racemic-(3aS,4S,6aS)-2-(tert-butoxycarbonyl)octahydrocyclopenta[c]pyrrole-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251012-45-9.gif)
CAS RN: 1251012-45-9
Racemic-(3aS,4S,6aS)-2-(tert-butoxycarbonyl)octahydrocyclopenta[c]pyrrole-4-carboxylic acid
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.20260701 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251012-45-9
- Purity/Analytical Methods: >99.0%
1251012-45-9 / (3aS,4S,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
Basic Information
CAS
1251012-45-9
Multi CAS
No
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]([C@H]2C1)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-8-4-5-9(11(15)16)10(8)7-14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9+,10+/m1/s1
InChIKey
IGOINSQCZOTTQA-UTLUCORTSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.15
TPSA
66.84
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
1.4
Consensus LogP
1.7
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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