1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C12H18FNO4 — CID 11572452

IUPAC1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-11(16)14-7-8(13)5-6-9(14)10(15)17-4/h5,9H,6-7H2,1-4H3
InChIKeyAEKQNNLNEJAGCX-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.02
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 11572452) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID11572452
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-11(16)14-7-8(13)5-6-9(14)10(15)17-4/h5,9H,6-7H2,1-4H3
InChIKeyAEKQNNLNEJAGCX-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.02
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-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 11572452) is 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)C1CC=C(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is AEKQNNLNEJAGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-12(2,3)18-11(16)14-7-8(13)5-6-9(14)10(15)17-4/h5,9H,6-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 259.28 g/mol, XLogP of 2.02, 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 2-O-methyl 5-fluoro-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 11572452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).