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CAS 1363166-38-4 3-fluoro-1,3-Piperidinedicarboxylic acid 1-(phenylmethyl) ester molecular structure lightbox
CAS RN: 1363166-38-4

3-fluoro-1,3-Piperidinedicarboxylic acid 1-(phenylmethyl) ester

  • Product code: SSC-045240
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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: 0.1g, 0.25g, 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 1363166-38-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1363166-38-4 / 3-fluoro-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

Standard CAS: 1363166-38-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363166-38-4
Multi CAS
No
Molecular Formula
C14H16FNO4
Molecular Weight
281.280000
Exact Mass
281.106336
SMILES
C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)(C(=O)O)F
InChI
InChI=1S/C14H16FNO4/c15-14(12(17)18)7-4-8-16(10-14)13(19)20-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,17,18)
InChIKey
VNPUCPQSPVPDPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.91
TPSA
66.84

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.02
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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