ethyl 4-[(methoxycarbonyl)amino]hex-5-enoate

• ChemBase ID: 172916
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C(=O)(CCC(C=C)NC(=O)OC)OCC
• Canonical SMILES: CCOC(=O)CCC(NC(=O)OC)C=C
• InChI: InChI=1S/C10H17NO4/c1-4-8(11-10(13)14-3)6-7-9(12)15-5-2/h4,8H,1,5-7H2,2-3H3,(H,11,13)
• InChIKey: KPKUVVDIZJKERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(methoxycarbonyl)amino]hex-5-enoate
• IUPAC Traditional name: ethyl 4-[(methoxycarbonyl)amino]hex-5-enoate
• Synonyms: 4-[(Methoxycarbonyl)amino]-5-hexenoic Acid Ethyl Ester; N-Methoxycarbonyl Vigabatrin Ethyl Ester

Database IDs

• PubChem SID: 164228826
• PubChem CID: 71750065

CALCULATED PROPERTIES

• Acid pKa: 14.426047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.110055
• LogD (pH = 7.4): 1.110055
• Log P: 1.110055
• Molar Refractivity: 54.8758 cm^3
• Polarizability: 21.631107 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - M261780

Used in the preparation of Vigabatrin.