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CAS 132414-80-3 TERT-BUTYL 1-BENZYLHEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE molecular structure lightbox
CAS RN: 132414-80-3

TERT-BUTYL 1-BENZYLHEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 1g Out of stock 15 business days Inquiry
  • Product code: SSC-039327
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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 132414-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

132414-80-3 / tert-butyl 1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

Standard CAS: 132414-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132414-80-3
Multi CAS
No
Molecular Formula
C18H26N2O2
Molecular Weight
302.400000
Exact Mass
302.199428
SMILES
CC(C)(C)OC(=O)N1CC2CCN(C2C1)CC3=CC=CC=C3
InChI
InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-9-10-19(16(15)13-20)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
YESBJFJJWMHILD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
86.55
TPSA
32.78

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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