1-methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 174234
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1(C(C(=O)OC2CCN(C2)C)(O)C2CCCC2)ccccc1
• Canonical SMILES: CN1CCC(C1)OC(=O)C(c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3
• InChIKey: OVGMKPGXRHJNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: 1-methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• Synonyms: α-Cyclopentyl-α-hydroxy-benzeneacetic Acid 1-Methyl-3-pyrrolidinyl Ester; α-Cyclopentyl-mandelic Acid 1-Methyl-3-pyrrolidinyl Ester; N-Methyl-3-pyrrolidinyl Cyclopentylmandelate (mixture of diastereomers)

Database IDs

• CAS Number: 13118-11-1
• PubChem SID: 164230144
• PubChem CID: 25727

CALCULATED PROPERTIES

• Acid pKa: 11.534974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45724067
• LogD (pH = 7.4): 2.1925945
• Log P: 2.7542486
• Molar Refractivity: 85.1673 cm^3
• Polarizability: 33.872063 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Light-Yellowish Orange Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M326040

Glycopyrrolate impurity.