2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 116768
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(c2ccc(cc2)OC)CCC1)CC(=O)N
• Canonical SMILES: COc1ccc(cc1)C1CCCN1CC(=O)N
• InChI: InChI=1S/C13H18N2O2/c1-17-11-6-4-10(5-7-11)12-3-2-8-15(12)9-13(14)16/h4-7,12H,2-3,8-9H2,1H3,(H2,14,16)
• InChIKey: WHVNVBOXXYDMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
• Synonyms: 2-[2-(4-Methoxyphenyl)-1-pyrrolidinyl]acetamide

Database IDs

• MDL Number: MFCD10661098
• PubChem SID: 162101604
• PubChem CID: 45496508

CALCULATED PROPERTIES

• Acid pKa: 15.830049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.076767
• LogD (pH = 7.4): 0.55160946
• Log P: 0.89357656
• Molar Refractivity: 66.1819 cm^3
• Polarizability: 25.895586 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.335

Product Information

• Purity: 95+%