2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate

• ChemBase ID: 130191
• Molecular Formular: C17H27NO3S
• Molecular Mass: 325.46618
• Monoisotopic Mass: 325.17116473
• SMILES: O=C(OCCN(CC)CC)C(O)(C1CCCC1)c1cccs1
• Canonical SMILES: CCN(CCOC(=O)C(c1cccs1)(C1CCCC1)O)CC
• InChI: InChI=1S/C17H27NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h7,10,13-14,20H,3-6,8-9,11-12H2,1-2H3
• InChIKey: ASXBIKGZCPZCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate
• IUPAC Traditional name: 2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate
• Synonyms: WIN-2299

Database IDs

• CAS Number: 15421-88-2
• PubChem SID: 162224475
• PubChem CID: 160714
• Wikipedia Title: WIN-2299

CALCULATED PROPERTIES

• Acid pKa: 11.182353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25219214
• LogD (pH = 7.4): 1.8637259
• Log P: 3.432544
• Molar Refractivity: 88.9878 cm^3
• Polarizability: 35.10809 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true