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CAS 1777814-30-8 ethyl (1S,2S,3S,4R)-3-(((benzyloxy)carbonyl)amino)bicyclo[2.2.2]oct-5-ene-2-carboxylate molecular structure lightbox
CAS RN: 1777814-30-8

ethyl (1S,2S,3S,4R)-3-(((benzyloxy)carbonyl)amino)bicyclo[2.2.2]oct-5-ene-2-carboxylate

  • Product code: SSC-077706
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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 1777814-30-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1777814-30-8 / ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate

Standard CAS: 1777814-30-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1777814-30-8
Multi CAS
No
Molecular Formula
C19H23NO4
Molecular Weight
329.400000
Exact Mass
329.162708
SMILES
CCOC(=O)C1C2CCC(C1NC(=O)OCC3=CC=CC=C3)C=C2
InChI
InChI=1S/C19H23NO4/c1-2-23-18(21)16-14-8-10-15(11-9-14)17(16)20-19(22)24-12-13-6-4-3-5-7-13/h3-8,10,14-17H,2,9,11-12H2,1H3,(H,20,22)
InChIKey
PHKAUWCEKXVVBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.03
TPSA
64.63

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
3.7
Consensus LogP
3.16
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7

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