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CAS 339539-81-0 1,3-Piperidinedicarboxylic acid, 3-(phenylMethyl)-, 1-(1,1-diMethylethyl) ester, (3R)- molecular structure lightbox
CAS RN: 339539-81-0

1,3-Piperidinedicarboxylic acid, 3-(phenylMethyl)-, 1-(1,1-diMethylethyl) ester, (3R)-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251201 5g / 10g / 25g Confirm by inquiry Shandong Inquiry
  • Product code: SSC-140167
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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: 25g
  • 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 339539-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

339539-81-0 / 3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

Standard CAS: 339539-81-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
339539-81-0
Multi CAS
Yes
Molecular Formula
C18H25NO4
Molecular Weight
319.400000
Exact Mass
319.178358
InChI
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)/t18-/m1/s1
InChIKey
SLWITFDUIZLEJL-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.26
TPSA
66.84

LogP / Solubility

WLOGP
3.33
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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