methyl 3-(prop-2-enamido)propanoate

• ChemBase ID: 240930
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C=C)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)C=C
• InChI: InChI=1S/C7H11NO3/c1-3-6(9)8-5-4-7(10)11-2/h3H,1,4-5H2,2H3,(H,8,9)
• InChIKey: BLHVTCUBXYZCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(prop-2-enamido)propanoate
• IUPAC Traditional name: methyl 3-(prop-2-enamido)propanoate
• Synonyms: methyl 3-(prop-2-enamido)propanoate

Database IDs

• MDL Number: MFCD00085221
• PubChem SID: 164296840
• PubChem CID: 15609289

CALCULATED PROPERTIES

• Acid pKa: 15.657817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18945152
• LogD (pH = 7.4): -0.18942943
• Log P: -0.18942915
• Molar Refractivity: 39.5634 cm^3
• Polarizability: 15.411433 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%