(2E)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 33730
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(CN2CCCC2)c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-19-14-6-4-12(5-7-15(17)18)10-13(14)11-16-8-2-3-9-16/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,18)/b7-5+
• InChIKey: GBYHKJDXNAFPRF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-Methoxy-3-(pyrrolidin-1-ylmethyl)phenyl] acrylic acid

Database IDs

• MDL Number: MFCD06801472
• PubChem SID: 160997037
• PubChem CID: 6033777

CALCULATED PROPERTIES

• Acid pKa: 3.769313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40921187
• LogD (pH = 7.4): -0.42054003
• Log P: -0.40519282
• Molar Refractivity: 75.6068 cm^3
• Polarizability: 28.709637 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false