1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate

C17H20F3NO4 — CID 58656818

IUPAC1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C(=O)OC)C[C@H]1CC
InChIInChI=1S/C17H20F3NO4/c1-4-11-9-13(15(22)24-3)12-8-10(17(18,19)20)6-7-14(12)21(11)16(23)25-5-2/h6-8,11,13H,4-5,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyLEBLAHQHLDIWMP-YPMHNXCESA-N
MW359.34 g/mol
LogP4.11
Rot. Bonds3

About 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate

1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate (PubChem CID 58656818) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
PubChem CID58656818
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C(=O)OC)C[C@H]1CC
InChIInChI=1S/C17H20F3NO4/c1-4-11-9-13(15(22)24-3)12-8-10(17(18,19)20)6-7-14(12)21(11)16(23)25-5-2/h6-8,11,13H,4-5,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyLEBLAHQHLDIWMP-YPMHNXCESA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87493631
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
ethyl (2S,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154104053
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449
ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66892019
ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11555273
ethyl (2R,4R)-4-[(R)-amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11497118
ethyl (2R,4R)-4-[(S)-amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11497117
benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66932534
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate (CID 58656818) is 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C(=O)OC)C[C@H]1CC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
The InChIKey is LEBLAHQHLDIWMP-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-4-11-9-13(15(22)24-3)12-8-10(17(18,19)20)6-7-14(12)21(11)16(23)25-5-2/h6-8,11,13H,4-5,9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate has a molecular weight of 359.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate is sourced from PubChem (CID 58656818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).