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CAS 1821743-21-8 TERT-BUTYL ((3AS,4S,6AR)-OCTAHYDROCYCLOPENTA[C]PYRROL-4-YL)CARBAMATE molecular structure lightbox
CAS RN: 1821743-21-8

TERT-BUTYL ((3AS,4S,6AR)-OCTAHYDROCYCLOPENTA[C]PYRROL-4-YL)CARBAMATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1821743-21-8
  • Purity/Analytical Methods: >99.0%
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1821743-21-8 / tert-butyl N-[(3aS,4S,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]carbamate

Standard CAS: 1821743-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821743-21-8
Multi CAS
No
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
SMILES
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]2[C@H]1CNC2
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-10-5-4-8-6-13-7-9(8)10/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10-/m0/s1
InChIKey
HODGRZURVLFVKM-AEJSXWLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.24
TPSA
50.36

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.3
Consensus LogP
1.38
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-3.03

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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