methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate

C12H15N3O3 — CID 175899462

IUPACmethyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)NCN2C[C@@H]1CCO1
InChIInChI=1S/C12H15N3O3/c1-17-12(16)9-2-3-10-11(14-9)13-7-15(10)6-8-4-5-18-8/h2-3,8H,4-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyYIJZTBJAMCGOSY-QMMMGPOBSA-N
MW249.27 g/mol
LogP0.85
Rot. Bonds3

About methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate

methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 175899462) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID175899462
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)NCN2C[C@@H]1CCO1
InChIInChI=1S/C12H15N3O3/c1-17-12(16)9-2-3-10-11(14-9)13-7-15(10)6-8-4-5-18-8/h2-3,8H,4-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyYIJZTBJAMCGOSY-QMMMGPOBSA-N
XLogP0.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate (CID 175899462) is methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(n1)NCN2C[C@@H]1CCO1.
What is the InChIKey of methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is YIJZTBJAMCGOSY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-17-12(16)9-2-3-10-11(14-9)13-7-15(10)6-8-4-5-18-8/h2-3,8H,4-7H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate?
methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 175899462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).