1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C14H23NO5 — CID 59256016

IUPAC1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO5/c1-6-19-12(17)10-8-15(9(2)7-11(10)16)13(18)20-14(3,4)5/h9,16H,6-8H2,1-5H3
InChIKeyVWNWWPVURUPLBD-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.39
Rot. Bonds2

About 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59256016) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59256016
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO5/c1-6-19-12(17)10-8-15(9(2)7-11(10)16)13(18)20-14(3,4)5/h9,16H,6-8H2,1-5H3
InChIKeyVWNWWPVURUPLBD-UHFFFAOYSA-N
XLogP2.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59256016) is 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(O)CC(C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is VWNWWPVURUPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-19-12(17)10-8-15(9(2)7-11(10)16)13(18)20-14(3,4)5/h9,16H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59256016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).