methyl (2E)-3-[4-(carbamoylmethoxy)-3-ethoxyphenyl]prop-2-enoate

• ChemBase ID: 35189
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C(=C\c1cc(c(OCC(=O)N)cc1)OCC)/C(=O)OC
• Canonical SMILES: CCOc1cc(/C=C/C(=O)OC)ccc1OCC(=O)N
• InChI: InChI=1S/C14H17NO5/c1-3-19-12-8-10(5-7-14(17)18-2)4-6-11(12)20-9-13(15)16/h4-8H,3,9H2,1-2H3,(H2,15,16)/b7-5+
• InChIKey: OTRJBPZTVHNGNO-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[4-(carbamoylmethoxy)-3-ethoxyphenyl]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[4-(carbamoylmethoxy)-3-ethoxyphenyl]prop-2-enoate
• Synonyms: Methyl (2E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]acrylate

Database IDs

• MDL Number: MFCD03834494
• PubChem SID: 160998496
• PubChem CID: 5818240

CALCULATED PROPERTIES

• Acid pKa: 15.389473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2278198
• LogD (pH = 7.4): 1.2278198
• Log P: 1.2278198
• Molar Refractivity: 73.4108 cm^3
• Polarizability: 28.260271 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false