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

C25H26F3N3O5S — CID 59154122

IUPACtert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate
SMILESCc1ccc2c(OC3C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C25H26F3N3O5S/c1-13-6-7-16-18(35-15-8-20(34-12-32)31(10-15)23(33)36-24(3,4)5)9-17(29-21(16)14(13)2)22-30-19(11-37-22)25(26,27)28/h6-7,9,11-12,15,20H,8,10H2,1-5H3/t15?,20-/m1/s1
InChIKeyNAOPBUUFKGNGEQ-YQYDADCPSA-N
MW537.56 g/mol
LogP5.88
Rot. Bonds5

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

tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate (PubChem CID 59154122) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate
PubChem CID59154122
Molecular FormulaC25H26F3N3O5S
Molecular Weight537.56 g/mol
Exact Mass537.15
IUPAC Nametert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate
SMILESCc1ccc2c(OC3C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C25H26F3N3O5S/c1-13-6-7-16-18(35-15-8-20(34-12-32)31(10-15)23(33)36-24(3,4)5)9-17(29-21(16)14(13)2)22-30-19(11-37-22)25(26,27)28/h6-7,9,11-12,15,20H,8,10H2,1-5H3/t15?,20-/m1/s1
InChIKeyNAOPBUUFKGNGEQ-YQYDADCPSA-N
XLogP5.88
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate (CID 59154122) is tert-butyl (2R)-4-[7,8-dimethyl-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-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7,8-dimethyl-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)nc2c1C.
What is the InChIKey of tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?
The InChIKey is NAOPBUUFKGNGEQ-YQYDADCPSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-13-6-7-16-18(35-15-8-20(34-12-32)31(10-15)23(33)36-24(3,4)5)9-17(29-21(16)14(13)2)22-30-19(11-37-22)25(26,27)28/h6-7,9,11-12,15,20H,8,10H2,1-5H3/t15?,20-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate?
tert-butyl (2R)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate has a molecular weight of 537.56 g/mol, XLogP of 5.88, 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-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-2-formyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59154122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).