1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

C14H20F3NO4 — CID 122207267

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC(C(F)(F)F)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3NO4/c1-5-21-11(19)10-7-6-9(14(15,16)17)8-18(10)12(20)22-13(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyUHEJRCYHDKZPEC-JTQLQIEISA-N
MW323.31 g/mol
LogP3.40
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 122207267) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID122207267
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC(C(F)(F)F)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3NO4/c1-5-21-11(19)10-7-6-9(14(15,16)17)8-18(10)12(20)22-13(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyUHEJRCYHDKZPEC-JTQLQIEISA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (CID 122207267) is 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CCC(C(F)(F)F)=CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is UHEJRCYHDKZPEC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-5-21-11(19)10-7-6-9(14(15,16)17)8-18(10)12(20)22-13(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 122207267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).