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CAS 1052713-40-2 Trans-benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1052713-40-2

Trans-benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate

  • Product code: SSC-007018
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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
  • 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 1052713-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1052713-40-2 / benzyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

trans-Benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate | (3S,4S)-benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate | SCHEMBL4132542

Standard CAS: 1052713-40-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052713-40-2
Multi CAS
Yes
Molecular Formula
C18H25FN2O4
Molecular Weight
352.400000
Exact Mass
352.179835
SMILES
CC(C)(C)OC(=O)N[C@@H]1CN(CC[C@H]1F)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H25FN2O4/c1-18(2,3)25-16(22)20-15-11-21(10-9-14(15)19)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKey
MVHJFTQWJQHIAL-GJZGRUSLSA-N
Synonyms
trans-Benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate (3S,4S)-benzyl 3-((tert-butoxycarbonyl)amino)-4-fluoropiperidine-1-carboxylate SCHEMBL4132542 W16476 tert-butyl (3S,4S)-1-((benzyloxy)carbonyl)-4-fluoropiperidin-3-ylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.87
TPSA
67.87

LogP / Solubility

WLOGP
3.26
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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