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CAS 392331-67-8 1-tert-butyl 4-methyl 4-(benzyloxycarbonylamino)piperidine-1,4-dicarboxylate molecular structure lightbox
CAS RN: 392331-67-8

1-tert-butyl 4-methyl 4-(benzyloxycarbonylamino)piperidine-1,4-dicarboxylate

  • Product code: SSC-146920
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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 392331-67-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

392331-67-8 / 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylamino)piperidine-1,4-dicarboxylate

Standard CAS: 392331-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
392331-67-8
Multi CAS
No
Molecular Formula
C20H28N2O6
Molecular Weight
392.400000
Exact Mass
392.194737
InChI
InChI=1S/C20H28N2O6/c1-19(2,3)28-18(25)22-12-10-20(11-13-22,16(23)26-4)21-17(24)27-14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,21,24)
InChIKey
NXTVRVJNFQHSRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
101.55
TPSA
94.17

LogP / Solubility

WLOGP
2.86
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-3.09

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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