methyl 5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

• ChemBase ID: 175940
• Molecular Formular: C15H26N2O4
• Molecular Mass: 298.37794
• Monoisotopic Mass: 298.18925732
• SMILES: C1(C(CC(=CC1OC(CC)CC)C(=O)OC)N)NC(=O)C
• Canonical SMILES: CCC(OC1C=C(CC(C1NC(=O)C)N)C(=O)OC)CC
• InChI: InChI=1S/C15H26N2O4/c1-5-11(6-2)21-13-8-10(15(19)20-4)7-12(16)14(13)17-9(3)18/h8,11-14H,5-7,16H2,1-4H3,(H,17,18)
• InChIKey: HQFJHRGEFIDLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
• IUPAC Traditional name: methyl 5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
• Synonyms: (3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic Acid Methyl Ester; Methyl (3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxyate; Oseltamivir Acid Methyl Ester

Database IDs

• CAS Number: 208720-71-2
• PubChem SID: 164231850
• PubChem CID: 11429373

CALCULATED PROPERTIES

• Acid pKa: 13.990379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1600685
• LogD (pH = 7.4): -1.0767221
• Log P: 0.8057906
• Molar Refractivity: 79.4548 cm^3
• Polarizability: 31.604784 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O700990

An impurity of the antiviral drug Oseltamivir (O700100).