[email protected]
CAS 1052713-41-3 1-Piperidinecarboxylic acid, 4-fluoro-3-hydroxy-, phenylmethyl ester, (3R,4R)-rel- molecular structure lightbox
CAS RN: 1052713-41-3

1-Piperidinecarboxylic acid, 4-fluoro-3-hydroxy-, phenylmethyl ester, (3R,4R)-rel-

  • Product code: SSC-007019
GET A QUOTE
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
Request Bulk Quote

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 1052713-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1052713-41-3 / benzyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate

trans-Benzyl 4-fluoro-3-hydroxypiperidine-1-carboxylate | SCHEMBL376457 | SCHEMBL31448821

Standard CAS: 1052713-41-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052713-41-3
Multi CAS
Yes
Molecular Formula
C13H16FNO3
Molecular Weight
253.270000
Exact Mass
253.111422
SMILES
C1CN(C[C@H]([C@@H]1F)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16FNO3/c14-11-6-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2/t11-,12-/m0/s1
InChIKey
HNBFJUNWIWJEJJ-RYUDHWBXSA-N
Synonyms
trans-Benzyl 4-fluoro-3-hydroxypiperidine-1-carboxylate SCHEMBL376457 SCHEMBL31448821 AKOS015919341 trans-Benzyl4-fluoro-3-hydroxypiperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.72
TPSA
49.77

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.5
Consensus LogP
1.59
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-3.04

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us