1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate

C14H22FNO4 — CID 97289781

IUPAC1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate
SMILESCCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C=C1F
InChIInChI=1S/C14H22FNO4/c1-6-19-11(17)14(5)7-8-16(9-10(14)15)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3/t14-/m1/s1
InChIKeyHYRQFFFIYGYVTH-CQSZACIVSA-N
MW287.33 g/mol
LogP3.01
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate (PubChem CID 97289781) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate
PubChem CID97289781
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate
SMILESCCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C=C1F
InChIInChI=1S/C14H22FNO4/c1-6-19-11(17)14(5)7-8-16(9-10(14)15)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3/t14-/m1/s1
InChIKeyHYRQFFFIYGYVTH-CQSZACIVSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.01
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 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate (CID 97289781) is 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate is CCOC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C=C1F.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate?
The InChIKey is HYRQFFFIYGYVTH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-6-19-11(17)14(5)7-8-16(9-10(14)15)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 3.01, 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 4-O-ethyl (4S)-5-fluoro-4-methyl-2,3-dihydropyridine-1,4-dicarboxylate is sourced from PubChem (CID 97289781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).