tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate

C17H23N3O4 — CID 94840528

IUPACtert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CO[C@@H]2CCCCO2)c2cccnc21
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(21)20-15-12(7-6-9-18-15)13(19-20)11-23-14-8-4-5-10-22-14/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m1/s1
InChIKeyRYNOIQCSSSSJMQ-CQSZACIVSA-N
MW333.39 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate

tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 94840528) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
PubChem CID94840528
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CO[C@@H]2CCCCO2)c2cccnc21
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(21)20-15-12(7-6-9-18-15)13(19-20)11-23-14-8-4-5-10-22-14/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m1/s1
InChIKeyRYNOIQCSSSSJMQ-CQSZACIVSA-N
XLogP3.26
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate (CID 94840528) is tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(CO[C@@H]2CCCCO2)c2cccnc21.
What is the InChIKey of tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is RYNOIQCSSSSJMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(21)20-15-12(7-6-9-18-15)13(19-20)11-23-14-8-4-5-10-22-14/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 94840528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).