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CAS 1140972-21-9 Ethyl (1S,2R)-2-(4-FluorobenzylaMino)cyclopentanecarboxylate molecular structure lightbox
CAS RN: 1140972-21-9

Ethyl (1S,2R)-2-(4-FluorobenzylaMino)cyclopentanecarboxylate

  • Product code: SSC-013986
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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 1140972-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1140972-21-9 / cis-ethyl (1S,2R)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate

Ethyl 2-[(4-Fluorobenzyl)amino]cyclopentanecarboxylate | Ethyl 2-((4-fluorobenzyl)amino)cyclopentanecarboxylate | Ethyl 2-[(4-fluorobenzyl)amino]-cyclopentanecarboxylate

Standard CAS: 1140972-21-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1140972-21-9
Multi CAS
Yes
Molecular Formula
C15H20FNO2
Molecular Weight
265.320000
Exact Mass
265.147807
SMILES
CCOC(=O)[C@H]1CCC[C@H]1NCC2=CC=C(C=C2)F
InChI
InChI=1S/C15H20FNO2/c1-2-19-15(18)13-4-3-5-14(13)17-10-11-6-8-12(16)9-7-11/h6-9,13-14,17H,2-5,10H2,1H3/t13-,14+/m0/s1
InChIKey
JJZRERDJXSZNIT-UONOGXRCSA-N
Synonyms
Ethyl 2-[(4-Fluorobenzyl)amino]cyclopentanecarboxylate Ethyl 2-((4-fluorobenzyl)amino)cyclopentanecarboxylate Ethyl 2-[(4-fluorobenzyl)amino]-cyclopentanecarboxylate ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate Cyclopentanecarboxylic acid, 2-[[(4-fluorophenyl)methyl]amino]-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71
TPSA
38.33

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
3.1
Consensus LogP
2.7
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.46

Drug-likeness / Medicinal Chemistry

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

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