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

C12H20N2O4 — CID 58024612

IUPAC1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h5-7,13H2,1-4H3
InChIKeyCODSNOZIVIOEGO-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.01
Rot. Bonds1

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

1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 58024612) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID58024612
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h5-7,13H2,1-4H3
InChIKeyCODSNOZIVIOEGO-UHFFFAOYSA-N
XLogP1.01
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.01
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-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 58024612) is 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(N)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is CODSNOZIVIOEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h5-7,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.01, 1 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-methyl 4-amino-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 58024612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).