tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate

C24H23ClF3N3O5S — CID 59154099

About tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate

tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate (PubChem CID 59154099) has the molecular formula C24H23ClF3N3O5S and a molecular weight of 557.98 g/mol. Its IUPAC name is tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate
• PubChem CID: 59154099
• Molecular Formula: C24H23ClF3N3O5S
• Molecular Weight: 557.98 g/mol
• Exact Mass: 557.10
• IUPAC Name: tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate
• SMILES: Cc1ccc2c(OC3C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl
• InChI: InChI=1S/C24H23ClF3N3O5S/c1-12-5-6-14-16(35-13-7-18(34-11-32)31(9-13)22(33)36-23(2,3)4)8-15(29-20(14)19(12)25)21-30-17(10-37-21)24(26,27)28/h5-6,8,10-11,13,18H,7,9H2,1-4H3/t13?,18-/m1/s1
• InChIKey: FQNCEHWBYCTLEP-PQJIZZRHSA-N
• XLogP: 6.23
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate (CID 59154099) is tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate is Cc1ccc2c(OC3C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl.

What is the InChIKey of tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?

The InChIKey is FQNCEHWBYCTLEP-PQJIZZRHSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5S/c1-12-5-6-14-16(35-13-7-18(34-11-32)31(9-13)22(33)36-23(2,3)4)8-15(29-20(14)19(12)25)21-30-17(10-37-21)24(26,27)28/h5-6,8,10-11,13,18H,7,9H2,1-4H3/t13?,18-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?

tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate has a molecular weight of 557.98 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[8-chloro-7-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59154099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).