1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate

C13H20FNO4 — CID 170959090

IUPAC1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC=C1F
InChIInChI=1S/C13H20FNO4/c1-12(2,3)19-11(17)15-7-6-9(14)13(4,8-15)10(16)18-5/h6H,7-8H2,1-5H3/t13-/m1/s1
InChIKeyIWHYLCKXPAXUFT-CYBMUJFWSA-N
MW273.30 g/mol
LogP2.27
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate (PubChem CID 170959090) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate
PubChem CID170959090
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC=C1F
InChIInChI=1S/C13H20FNO4/c1-12(2,3)19-11(17)15-7-6-9(14)13(4,8-15)10(16)18-5/h6H,7-8H2,1-5H3/t13-/m1/s1
InChIKeyIWHYLCKXPAXUFT-CYBMUJFWSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.27
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 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate (CID 170959090) is 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate is COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC=C1F.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate?
The InChIKey is IWHYLCKXPAXUFT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-12(2,3)19-11(17)15-7-6-9(14)13(4,8-15)10(16)18-5/h6H,7-8H2,1-5H3/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate has a molecular weight of 273.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S)-4-fluoro-3-methyl-2,6-dihydropyridine-1,3-dicarboxylate is sourced from PubChem (CID 170959090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).