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CAS 313491-20-2 tert-butyl 4-(1-(benzyloxycarbonyl)-2-methoxy-2-oxoethylidene)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 313491-20-2

tert-butyl 4-(1-(benzyloxycarbonyl)-2-methoxy-2-oxoethylidene)piperidine-1-carboxylate

  • Product code: SSC-136686
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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, 5g
  • 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 313491-20-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

313491-20-2 / tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]piperidine-1-carboxylate

Standard CAS: 313491-20-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313491-20-2
Multi CAS
Yes
Molecular Formula
C21H28N2O6
Molecular Weight
404.500000
Exact Mass
404.194737
InChI
InChI=1S/C21H28N2O6/c1-21(2,3)29-20(26)23-12-10-16(11-13-23)17(18(24)27-4)22-19(25)28-14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,22,25)
InChIKey
DLVDNMYKNPGCHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.85
TPSA
94.17

LogP / Solubility

WLOGP
3.37
MLOGP
2.99
XLogP3
2.7
Consensus LogP
3.02
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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