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CAS 1701484-85-6 TERT-BUTYL (3AS,6AR)-4-OXOHEXAHYDROCYCLOPENTA[C]PYRROLE-2(1H)-CARBOXYLATE(WX112237) molecular structure lightbox
CAS RN: 1701484-85-6

TERT-BUTYL (3AS,6AR)-4-OXOHEXAHYDROCYCLOPENTA[C]PYRROLE-2(1H)-CARBOXYLATE(WX112237)

  • Product code: SSC-074753
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1701484-85-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Shanghai Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1701484-85-6 / tert-butyl (3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

Standard CAS: 1701484-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1701484-85-6
Multi CAS
No
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CCC(=O)[C@@H]2C1
InChI
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-5-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKey
MZQZNAQWIOWKSR-DTWKUNHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.03
TPSA
46.61

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1
Consensus LogP
1.48
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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
2.5

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