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CAS 214336-99-9 (3aS,6aR)-benzyl 5-oxohexahydropyrrolo[3,2-b]pyrrole-1(2H)-carboxylate molecular structure lightbox
CAS RN: 214336-99-9

(3aS,6aR)-benzyl 5-oxohexahydropyrrolo[3,2-b]pyrrole-1(2H)-carboxylate

  • Product code: SSC-102749
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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: ≥95%
  • 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 214336-99-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

214336-99-9 / benzyl (3aS,6aR)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

Standard CAS: 214336-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214336-99-9
Multi CAS
No
Molecular Formula
C14H16N2O3
Molecular Weight
260.290000
Exact Mass
260.116092
SMILES
C1CN([C@H]2[C@H]1NC(=O)C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C14H16N2O3/c17-13-8-12-11(15-13)6-7-16(12)14(18)19-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11-,12+/m0/s1
InChIKey
CLSSDUTXLXOEQY-NWDGAFQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.29
TPSA
58.64

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
0.9
Consensus LogP
1.11
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

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

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