(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 359586-68-8

CALCULATED PROPERTIES

• Acid pKa: 3.864803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2020648
• LogD (pH = 7.4): 0.209413
• Log P: 0.20973532
• Molar Refractivity: 66.2239 cm^3
• Polarizability: 26.36447 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%