5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate

C13H19N3O4 — CID 75488029

IUPAC5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-6-9-8(14-7-15-9)5-10(16)11(17)19-4/h7,10H,5-6H2,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyLGMBOMJYCVXRBA-JTQLQIEISA-N
MW281.31 g/mol
LogP1.24
Rot. Bonds1

About 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate

5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate (PubChem CID 75488029) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
PubChem CID75488029
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-6-9-8(14-7-15-9)5-10(16)11(17)19-4/h7,10H,5-6H2,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyLGMBOMJYCVXRBA-JTQLQIEISA-N
XLogP1.24
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate (CID 75488029) is 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate is COC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The InChIKey is LGMBOMJYCVXRBA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-6-9-8(14-7-15-9)5-10(16)11(17)19-4/h7,10H,5-6H2,1-4H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 6-O-methyl (6S)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 75488029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).