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CAS 1256958-47-0 5-(AMinoMethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylic acid 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1256958-47-0

5-(AMinoMethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylic acid 1,1-diMethylethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1256958-47-0
  • Purity/Analytical Methods: >99.0%
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1256958-47-0 / tert-butyl 5-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

Standard CAS: 1256958-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256958-47-0
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
SMILES
CC(C)(C)OC(=O)N1CC2CC(CC2C1)CN
InChI
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-7-10-4-9(6-14)5-11(10)8-15/h9-11H,4-8,14H2,1-3H3
InChIKey
RJVLJEBUNGKANQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.57
TPSA
55.56

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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