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CAS 1330765-47-3 tert-butyl (3aR,6aS)-3a,6a-difluorohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate molecular structure lightbox
CAS RN: 1330765-47-3

tert-butyl (3aR,6aS)-3a,6a-difluorohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

  • Product code: SSC-039766
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1330765-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

1330765-47-3 / tert-butyl (3aR,6aS)-3a,6a-difluoro-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

Standard CAS: 1330765-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330765-47-3
Multi CAS
No
Molecular Formula
C11H18F2N2O2
Molecular Weight
248.270000
Exact Mass
248.133634
SMILES
CC(C)(C)OC(=O)N1C[C@@]2(CNC[C@@]2(C1)F)F
InChI
InChI=1S/C11H18F2N2O2/c1-9(2,3)17-8(16)15-6-10(12)4-14-5-11(10,13)7-15/h14H,4-7H2,1-3H3/t10-,11+
InChIKey
GSLDUMZCENENRO-PHIMTYICSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.35
TPSA
41.57

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
0.7
Consensus LogP
1.02
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.34

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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