![CAS 714194-68-0 Octahydro-cyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/714194-68-0.gif)
CAS RN: 714194-68-0
Octahydro-cyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS714194-68-0
- Purity/Analytical Methods: >99.0%
714194-68-0 / tert-butyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
Basic Information
CAS
714194-68-0
Multi CAS
Yes
Molecular Formula
C12H21NO2
Molecular Weight
211.300000
Exact Mass
211.157229
InChI
InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10/h8-10,13H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
InChIKey
NEKNRPZRUGJBHN-GUBZILKMSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.47
TPSA
38.33
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
2.1
Consensus LogP
1.78
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.79
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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