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CAS 163877-11-0 (1R,2R)-ethyl 2-((R)-1-phenylethylaMino)cyclopentanecarboxylate hydrochloride molecular structure lightbox
CAS RN: 163877-11-0

(1R,2R)-ethyl 2-((R)-1-phenylethylaMino)cyclopentanecarboxylate hydrochloride

  • Product code: SSC-071450
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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 163877-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

163877-11-0 / trans-ethyl (1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylate;hydrochloride

Standard CAS: 163877-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163877-11-0
Multi CAS
No
Molecular Formula
C16H24ClNO2
Molecular Weight
297.820000
Exact Mass
297.149557
SMILES
CCOC(=O)[C@@H]1CCC[C@H]1N[C@H](C)C2=CC=CC=C2.Cl
InChI
InChI=1S/C16H23NO2.ClH/c1-3-19-16(18)14-10-7-11-15(14)17-12(2)13-8-5-4-6-9-13;/h4-6,8-9,12,14-15,17H,3,7,10-11H2,1-2H3;1H/t12-,14-,15-;/m1./s1
InChIKey
CQPRDUSUUBNWRP-RVXAEUMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83
TPSA
38.33

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3.49
Consensus LogP
3.35
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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)
-2.06

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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