(2S)-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 216008
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)O)OC)[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)ccc1O
• InChI: InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)/b7-5+/t11-/m0/s1
• InChIKey: SETZGALTVSOSTO-ZRQQLDRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271918
• PubChem CID: 11876985

CALCULATED PROPERTIES

• Acid pKa: 3.4348187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6460242
• LogD (pH = 7.4): -1.9850155
• Log P: 1.4109962
• Molar Refractivity: 76.4905 cm^3
• Polarizability: 29.064451 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds