2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]acetate

• ChemBase ID: 813575
• Molecular Formular: C13H16NO3-
• Molecular Mass: 234.27104
• Monoisotopic Mass: 234.11301838
• SMILES: C(C(=O)[O-])C1CNCC1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CNCC1CC(=O)[O-]
• InChI: InChI=1S/C13H17NO3/c1-17-11-4-2-9(3-5-11)12-8-14-7-10(12)6-13(15)16/h2-5,10,12,14H,6-8H2,1H3,(H,15,16)/p-1
• InChIKey: WXCQXFWEMNNULR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]acetate
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]acetate
• Synonyms: 4-(4-METHOXYPHENYL)PYRROLIDINE-3-METHYLCARBOXYLATE

Database IDs

• CAS Number: 1187933-27-2

CALCULATED PROPERTIES

• Acid pKa: 3.8665574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4364336
• LogD (pH = 7.4): -1.4283333
• Log P: -1.428463
• Molar Refractivity: 74.8393 cm^3
• Polarizability: 25.094688 Å^3
• Polar Surface Area: 61.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%