Molecule ID: 65028

IUPAC Name: ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

Description: The molecule is a cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. It has a role as a prodrug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, an antiviral drug, an environmental contaminant and a xenobiotic. It is a cyclohexenecarboxylate ester, an amino acid ester, a primary amino compound and a member of acetamides.

SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)O)[C@@H](N)C1

SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C@@H1][Branch1][=Branch2][O][C][Branch1][Ring1][C][C][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][N][C][Ring1][P]

InChI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 90.6 Ų
- LogP: 1.1