ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate

C26H29F3N4O6 — CID 11526836

About ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate

ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate (PubChem CID 11526836) has the molecular formula C26H29F3N4O6 and a molecular weight of 550.53 g/mol. Its IUPAC name is ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 11526836
• Molecular Formula: C26H29F3N4O6
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.20
• IUPAC Name: ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C1(C)C[C@@H](OC)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N
• InChI: InChI=1S/C26H29F3N4O6/c1-6-38-24(35)25(3)11-14(36-4)12-33(25)23(34)20-21(13(2)30)39-22(32-20)16-7-9-17(37-5)19-15(16)8-10-18(31-19)26(27,28)29/h7-10,13-14H,6,11-12,30H2,1-5H3/t13-,14+,25?/m0/s1
• InChIKey: YKRPMUMIEGDFRA-AZQSHOJRSA-N
• XLogP: 4.12
• TPSA: 130.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate (CID 11526836) is ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate is CCOC(=O)C1(C)C[C@@H](OC)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.

What is the InChIKey of ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate?

The InChIKey is YKRPMUMIEGDFRA-AZQSHOJRSA-N. The full InChI is InChI=1S/C26H29F3N4O6/c1-6-38-24(35)25(3)11-14(36-4)12-33(25)23(34)20-21(13(2)30)39-22(32-20)16-7-9-17(37-5)19-15(16)8-10-18(31-19)26(27,28)29/h7-10,13-14H,6,11-12,30H2,1-5H3/t13-,14+,25?/m0/s1.

What are the key properties of ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate?

ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate has a molecular weight of 550.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11526836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).