methyl 4-[(3-methoxy-3-oxopropyl)(prop-2-en-1-yl)amino]butanoate

• ChemBase ID: 173245
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=C)CN(CCCC(=O)OC)CCC(=O)OC
• Canonical SMILES: C=CCN(CCC(=O)OC)CCCC(=O)OC
• InChI: InChI=1S/C12H21NO4/c1-4-8-13(10-7-12(15)17-3)9-5-6-11(14)16-2/h4H,1,5-10H2,2-3H3
• InChIKey: HBXPGHNYQPUZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-methoxy-3-oxopropyl)(prop-2-en-1-yl)amino]butanoate
• IUPAC Traditional name: methyl 4-[(3-methoxy-3-oxopropyl)(prop-2-en-1-yl)amino]butanoate
• Synonyms: Methyl 4-[N-Allyl-N-(2-methoxycarbonylethyl)]aminobutyrate

Database IDs

• CAS Number: 887406-90-8
• PubChem SID: 164229155
• PubChem CID: 29983301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9577824
• LogD (pH = 7.4): -0.20962203
• Log P: 0.9318607
• Molar Refractivity: 65.012 cm^3
• Polarizability: 25.669727 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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