4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid

C17H15F3N2O5 — CID 91547642

IUPAC4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccc2nc(C(F)(F)F)cc(OC3CC(C(=O)O)N(C(=O)O)C3)c2c1
InChIInChI=1S/C17H15F3N2O5/c1-8-2-3-11-10(4-8)13(6-14(21-11)17(18,19)20)27-9-5-12(15(23)24)22(7-9)16(25)26/h2-4,6,9,12H,5,7H2,1H3,(H,23,24)(H,25,26)
InChIKeySXWHITIJMCFXDC-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.15
Rot. Bonds3

About 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid

4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 91547642) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID91547642
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccc2nc(C(F)(F)F)cc(OC3CC(C(=O)O)N(C(=O)O)C3)c2c1
InChIInChI=1S/C17H15F3N2O5/c1-8-2-3-11-10(4-8)13(6-14(21-11)17(18,19)20)27-9-5-12(15(23)24)22(7-9)16(25)26/h2-4,6,9,12H,5,7H2,1H3,(H,23,24)(H,25,26)
InChIKeySXWHITIJMCFXDC-UHFFFAOYSA-N
XLogP3.15
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid (CID 91547642) is 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid is Cc1ccc2nc(C(F)(F)F)cc(OC3CC(C(=O)O)N(C(=O)O)C3)c2c1.
What is the InChIKey of 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is SXWHITIJMCFXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c1-8-2-3-11-10(4-8)13(6-14(21-11)17(18,19)20)27-9-5-12(15(23)24)22(7-9)16(25)26/h2-4,6,9,12H,5,7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid?
4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 384.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91547642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).