2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C15H19F3N2O2 — CID 87491854

IUPAC2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES[2H]C([2H])([2H])COC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N)C[C@H]1C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/t10-,12+/m1/s1/i1D3,2D3,3D2
InChIKeyAZFYCLSCZLWMBW-PBUYIITCSA-N
MW324.37 g/mol
LogP3.85
Rot. Bonds4

About 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87491854) has the molecular formula C15H19F3N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID87491854
Molecular FormulaC15H19F3N2O2
Molecular Weight324.37 g/mol
Exact Mass324.19
IUPAC Name2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILES[2H]C([2H])([2H])COC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N)C[C@H]1C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/t10-,12+/m1/s1/i1D3,2D3,3D2
InChIKeyAZFYCLSCZLWMBW-PBUYIITCSA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87491854) is 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is [2H]C([2H])([2H])COC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N)C[C@H]1C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is AZFYCLSCZLWMBW-PBUYIITCSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/t10-,12+/m1/s1/i1D3,2D3,3D2.
What are the key properties of 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87491854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).