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359586-68-8 molecular structure
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(1S,2S)-2-{[(1S)-1-phenylethyl]amino}cyclopentane-1-carboxylic acid hydrochloride

ChemBase ID: 797233
Molecular Formular: C14H20ClNO2
Molecular Mass: 269.7671
Monoisotopic Mass: 269.11825657
SMILES and InChIs

SMILES:
Cl.[C@H]1([C@H](CCC1)N[C@@H](C)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CCC[C@@H]1N[C@H](c1ccccc1)C.Cl
InChI:
InChI=1S/C14H19NO2.ClH/c1-10(11-6-3-2-4-7-11)15-13-9-5-8-12(13)14(16)17;/h2-4,6-7,10,12-13,15H,5,8-9H2,1H3,(H,16,17);1H/t10-,12-,13-;/m0./s1
InChIKey:
VUXWCHWJXNTAIH-VHJJOGJUSA-N

Cite this record

CBID:797233 http://www.chembase.cn/molecule-797233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-{[(1S)-1-phenylethyl]amino}cyclopentane-1-carboxylic acid hydrochloride
IUPAC Traditional name
(1S,2S)-2-{[(1S)-1-phenylethyl]amino}cyclopentane-1-carboxylic acid hydrochloride
Synonyms
(1S,2S)-2-(((S)-1-Phenylethyl)aMino)cyclopentanecarboxylic acid hydrochloride
CAS Number
359586-68-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6422 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6422 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.864803  H Acceptors
H Donor LogD (pH = 5.5) 0.2020648 
LogD (pH = 7.4) 0.209413  Log P 0.20973532 
Molar Refractivity 66.2239 cm3 Polarizability 26.36447 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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