methyl 3-[(3-methoxy-3-oxopropyl)(prop-2-en-1-yl)amino]propanoate

• ChemBase ID: 173246
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=C)CN(CCC(=O)OC)CCC(=O)OC
• Canonical SMILES: C=CCN(CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C11H19NO4/c1-4-7-12(8-5-10(13)15-2)9-6-11(14)16-3/h4H,1,5-9H2,2-3H3
• InChIKey: JXRVFKCWDMIGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-methoxy-3-oxopropyl)(prop-2-en-1-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(3-methoxy-3-oxopropyl)(prop-2-en-1-yl)amino]propanoate
• Synonyms: Methyl 3-[N-Allyl-N-(2-methoxycarbonylethyl)]aminopropionate

Database IDs

• CAS Number: 887406-92-0
• PubChem SID: 164229156
• PubChem CID: 29983303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2177384
• LogD (pH = 7.4): -0.46360713
• Log P: 0.6431995
• Molar Refractivity: 60.257 cm^3
• Polarizability: 23.835983 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Light Yellow Oil