1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate

C26H28F3N3O6S — CID 66650411

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 66650411) has the molecular formula C26H28F3N3O6S and a molecular weight of 567.59 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 66650411
• Molecular Formula: C26H28F3N3O6S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H28F3N3O6S/c1-13-18(35-5)8-7-15-19(10-16(30-21(13)15)22-31-20(12-39-22)26(27,28)29)37-14-9-17(23(33)36-6)32(11-14)24(34)38-25(2,3)4/h7-8,10,12,14,17H,9,11H2,1-6H3/t14-,17-/m0/s1
• InChIKey: GWYPVWOUSREMDX-YOEHRIQHSA-N
• XLogP: 5.62
• TPSA: 100.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate (CID 66650411) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

The InChIKey is GWYPVWOUSREMDX-YOEHRIQHSA-N. The full InChI is InChI=1S/C26H28F3N3O6S/c1-13-18(35-5)8-7-15-19(10-16(30-21(13)15)22-31-20(12-39-22)26(27,28)29)37-14-9-17(23(33)36-6)32(11-14)24(34)38-25(2,3)4/h7-8,10,12,14,17H,9,11H2,1-6H3/t14-,17-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 567.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66650411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).